tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate

C27H41N3O5S — CID 19969900

IUPACtert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCN(C(=O)OC(C)(C)C)CC4)CC2)CC1
InChIInChI=1S/C27H41N3O5S/c1-27(2,3)35-26(33)30-15-13-21-22(14-16-30)36-24(29-21)18-7-5-17(6-8-18)23(31)28-20-11-9-19(10-12-20)25(32)34-4/h17-20H,5-16H2,1-4H3,(H,28,31)
InChIKeyUJCPGXMOILIXDM-UHFFFAOYSA-N
MW519.71 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate

tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (PubChem CID 19969900) has the molecular formula C27H41N3O5S and a molecular weight of 519.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
PubChem CID19969900
Molecular FormulaC27H41N3O5S
Molecular Weight519.71 g/mol
Exact Mass519.28
IUPAC Nametert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCN(C(=O)OC(C)(C)C)CC4)CC2)CC1
InChIInChI=1S/C27H41N3O5S/c1-27(2,3)35-26(33)30-15-13-21-22(14-16-30)36-24(29-21)18-7-5-17(6-8-18)23(31)28-20-11-9-19(10-12-20)25(32)34-4/h17-20H,5-16H2,1-4H3,(H,28,31)
InChIKeyUJCPGXMOILIXDM-UHFFFAOYSA-N
XLogP4.60
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19969930
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67710397
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122126606
2-methylpropyl 4-[[4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19969977
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
CID 167549629
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate (CID 19969900) is tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is COC(=O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCN(C(=O)OC(C)(C)C)CC4)CC2)CC1.
What is the InChIKey of tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is UJCPGXMOILIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5S/c1-27(2,3)35-26(33)30-15-13-21-22(14-16-30)36-24(29-21)18-7-5-17(6-8-18)23(31)28-20-11-9-19(10-12-20)25(32)34-4/h17-20H,5-16H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 19969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).