N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C19H29N3OS — CID 90568969

IUPACN-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCc1cccc(NC(=O)N2CCCSCC2CN2CCCCC2)c1
InChIInChI=1S/C19H29N3OS/c1-16-7-5-8-17(13-16)20-19(23)22-11-6-12-24-15-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
InChIKeyVXIBSEGDGHHLQZ-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.82
Rot. Bonds3

About N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90568969) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID90568969
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCc1cccc(NC(=O)N2CCCSCC2CN2CCCCC2)c1
InChIInChI=1S/C19H29N3OS/c1-16-7-5-8-17(13-16)20-19(23)22-11-6-12-24-15-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
InChIKeyVXIBSEGDGHHLQZ-UHFFFAOYSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
2-(3-methylphenoxy)-1-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568848
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
N-(2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568974
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
CID 91919808
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
2-(3-methylphenyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90569229
(3R)-3-[(dimethylamino)methyl]-N-[3-(trifluoromethyl)phenyl]-1,4-thiazepane-4-carboxamide
CID 97105237
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 90568969) is N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is Cc1cccc(NC(=O)N2CCCSCC2CN2CCCCC2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is VXIBSEGDGHHLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-16-7-5-8-17(13-16)20-19(23)22-11-6-12-24-15-18(22)14-21-9-3-2-4-10-21/h5,7-8,13,18H,2-4,6,9-12,14-15H2,1H3,(H,20,23).
What are the key properties of N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 347.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90568969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).