tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde

C70H90Cl6F3N17O6S3 — CID 167624955

About tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde

tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde (PubChem CID 167624955) has the molecular formula C70H90Cl6F3N17O6S3 and a molecular weight of 1632.52 g/mol. Its IUPAC name is tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167624955
• Molecular Formula: C70H90Cl6F3N17O6S3
• Molecular Weight: 1632.52 g/mol
• Exact Mass: 1628.46
• IUPAC Name: tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CC(C)(C)OC(=O)NC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.CC(C)(C)OC(=O)NC1CCCCNC1.N#N.NC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.O=CC(F)(F)F.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.[2H]CC
• InChI: InChI=1S/C23H27Cl2N5O2S.C18H19Cl2N5S.C12H7Cl2N3OS.C11H22N2O2.C2HF3O.C2H6.2CH4.N2/c1-23(2,3)32-22(31)28-15-7-4-5-11-29(14-15)21-27-13-18(20-26-10-12-30(20)21)33-17-9-6-8-16(24)19(17)25;19-13-5-3-6-14(16(13)20)26-15-10-23-18(25-9-7-22-17(15)25)24-8-2-1-4-12(21)11-24;13-7-2-1-3-8(10(7)14)19-9-6-16-12(18)17-5-4-15-11(9)17;1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;3-2(4,5)1-6;1-2;;;1-2/h6,8-10,12-13,15H,4-5,7,11,14H2,1-3H3,(H,28,31);3,5-7,9-10,12H,1-2,4,8,11,21H2;1-6H,(H,16,18);9,12H,4-8H2,1-3H3,(H,13,14);1H;1-2H3;2*1H4;/i;;;;;1D
• InChIKey: MYZCAYLBQYIQPI-MQTHTPQTSA-N
• XLogP: 18.79
• TPSA: 296.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.52
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde (CID 167624955) is tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde is C.C.CC(C)(C)OC(=O)NC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.CC(C)(C)OC(=O)NC1CCCCNC1.N#N.NC1CCCCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nccn23)C1.O=CC(F)(F)F.O=c1[nH]cc(Sc2cccc(Cl)c2Cl)c2nccn12.[2H]CC.

What is the InChIKey of tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?

The InChIKey is MYZCAYLBQYIQPI-MQTHTPQTSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2S.C18H19Cl2N5S.C12H7Cl2N3OS.C11H22N2O2.C2HF3O.C2H6.2CH4.N2/c1-23(2,3)32-22(31)28-15-7-4-5-11-29(14-15)21-27-13-18(20-26-10-12-30(20)21)33-17-9-6-8-16(24)19(17)25;19-13-5-3-6-14(16(13)20)26-15-10-23-18(25-9-7-22-17(15)25)24-8-2-1-4-12(21)11-24;13-7-2-1-3-8(10(7)14)19-9-6-16-12(18)17-5-4-15-11(9)17;1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;3-2(4,5)1-6;1-2;;;1-2/h6,8-10,12-13,15H,4-5,7,11,14H2,1-3H3,(H,28,31);3,5-7,9-10,12H,1-2,4,8,11,21H2;1-6H,(H,16,18);9,12H,4-8H2,1-3H3,(H,13,14);1H;1-2H3;2*1H4;/i;;;;;1D;;;.

What are the key properties of tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde?

tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde has a molecular weight of 1632.52 g/mol, XLogP of 18.79, 10 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(azepan-3-yl)carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-yl]carbamate;deuterioethane;8-(2,3-dichlorophenyl)sulfanyl-6H-imidazo[1,2-c]pyrimidin-5-one;1-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]azepan-3-amine;methane;molecular nitrogen;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167624955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).