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

C21H32N4O3S — CID 19969930

IUPACmethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCNCC4)CC2)CC1
InChIInChI=1S/C21H32N4O3S/c1-28-20(26)15-2-4-16(5-3-15)23-21(27)25-12-8-14(9-13-25)19-24-17-6-10-22-11-7-18(17)29-19/h14-16,22H,2-13H2,1H3,(H,23,27)
InChIKeyQZMMJYRELPELLP-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.45
Rot. Bonds3

About 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

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 (PubChem CID 19969930) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19969930
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Namemethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCNCC4)CC2)CC1
InChIInChI=1S/C21H32N4O3S/c1-28-20(26)15-2-4-16(5-3-15)23-21(27)25-12-8-14(9-13-25)19-24-17-6-10-22-11-7-18(17)29-19/h14-16,22H,2-13H2,1H3,(H,23,27)
InChIKeyQZMMJYRELPELLP-UHFFFAOYSA-N
XLogP2.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122126606
tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 19969900
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-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19969982
methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
CID 19969910
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71683914
3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032207
N-(2-methylpropyl)-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 110628908
methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391458
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCC(NC(=O)N2CCC(c3nc4c(s3)CCNCC4)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is QZMMJYRELPELLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-28-20(26)15-2-4-16(5-3-15)23-21(27)25-12-8-14(9-13-25)19-24-17-6-10-22-11-7-18(17)29-19/h14-16,22H,2-13H2,1H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 420.58 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19969930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).