methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate

C22H27N3O3S — CID 19969910

IUPACmethyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(-c3nc4c(s3)CCNCC4)c2)CC1
InChIInChI=1S/C22H27N3O3S/c1-28-22(27)14-5-7-17(8-6-14)24-20(26)15-3-2-4-16(13-15)21-25-18-9-11-23-12-10-19(18)29-21/h2-4,13-14,17,23H,5-12H2,1H3,(H,24,26)
InChIKeyMWPFTXKSSOPFAP-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate

methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 19969910) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID19969910
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Namemethyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(-c3nc4c(s3)CCNCC4)c2)CC1
InChIInChI=1S/C22H27N3O3S/c1-28-22(27)14-5-7-17(8-6-14)24-20(26)15-3-2-4-16(13-15)21-25-18-9-11-23-12-10-19(18)29-21/h2-4,13-14,17,23H,5-12H2,1H3,(H,24,26)
InChIKeyMWPFTXKSSOPFAP-UHFFFAOYSA-N
XLogP2.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-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)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 19969982
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105
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
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-3-phenylbenzamide
CID 110867733
N-cyclopropyl-3-methoxybenzamide
CID 900156
ethyl 4-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 110355797
N-cyclopropyl-3-(furan-2-yl)benzamide
CID 168525147
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 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) is methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cccc(-c3nc4c(s3)CCNCC4)c2)CC1.
What is the InChIKey of methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MWPFTXKSSOPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-28-22(27)14-5-7-17(8-6-14)24-20(26)15-3-2-4-16(13-15)21-25-18-9-11-23-12-10-19(18)29-21/h2-4,13-14,17,23H,5-12H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19969910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).