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

C22H28ClN3O3S — CID 19969982

IUPACmethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(-c3nc4c(s3)CCNCC4)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-28-22(27)16-6-8-17(9-7-16)24-20(26)14-2-4-15(5-3-14)21-25-18-10-12-23-13-11-19(18)29-21;/h2-5,16-17,23H,6-13H2,1H3,(H,24,26);1H
InChIKeyXHGQIFGFMKNGCG-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.38
Rot. Bonds4

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

methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 19969982) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID19969982
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Namemethyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(-c3nc4c(s3)CCNCC4)cc2)CC1.Cl
InChIInChI=1S/C22H27N3O3S.ClH/c1-28-22(27)16-6-8-17(9-7-16)24-20(26)14-2-4-15(5-3-14)21-25-18-10-12-23-13-11-19(18)29-21;/h2-5,16-17,23H,6-13H2,1H3,(H,24,26);1H
InChIKeyXHGQIFGFMKNGCG-UHFFFAOYSA-N
XLogP3.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.38
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)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

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 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
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-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115669882
methyl 4-[(6-chloropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617107
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
CID 59755909
methyl 4-(thiadiazole-5-carbonylamino)cyclohexane-1-carboxylate
CID 113232923
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
methyl 2-amino-4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazole-5-carboxylate
CID 86616445
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313

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)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of 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) is methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCC(NC(=O)c2ccc(-c3nc4c(s3)CCNCC4)cc2)CC1.Cl.
What is the InChIKey of methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is XHGQIFGFMKNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.ClH/c1-28-22(27)16-6-8-17(9-7-16)24-20(26)14-2-4-15(5-3-14)21-25-18-10-12-23-13-11-19(18)29-21;/h2-5,16-17,23H,6-13H2,1H3,(H,24,26);1H.
What are the key properties of methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 450.00 g/mol, XLogP of 3.38, 4 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)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 19969982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).