2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide

C24H25N5O2S2 — CID 1385345

IUPAC2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESCCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C24H25N5O2S2/c1-4-7-16-15-11-31-24(2,3)10-14(15)19-20-21(33-22(19)28-16)23(27-13-26-20)32-12-18(30)29-17-8-5-6-9-25-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,29,30)
InChIKeyKCDWNEXUNCMKRZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.17
Rot. Bonds6

About 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide

2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide (PubChem CID 1385345) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
PubChem CID1385345
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
SMILESCCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C24H25N5O2S2/c1-4-7-16-15-11-31-24(2,3)10-14(15)19-20-21(33-22(19)28-16)23(27-13-26-20)32-12-18(30)29-17-8-5-6-9-25-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,29,30)
InChIKeyKCDWNEXUNCMKRZ-UHFFFAOYSA-N
XLogP5.17
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide (CID 1385345) is 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide is CCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide?
The InChIKey is KCDWNEXUNCMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-4-7-16-15-11-31-24(2,3)10-14(15)19-20-21(33-22(19)28-16)23(27-13-26-20)32-12-18(30)29-17-8-5-6-9-25-17/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,29,30).
What are the key properties of 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide?
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide has a molecular weight of 479.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 1385345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).