(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide

C18H27N3O2S — CID 124623937

IUPAC(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)N2CCS[C@H](C)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)12-19-17(22)15-4-6-16(7-5-15)20-18(23)21-9-8-14(3)24-11-10-21/h4-7,13-14H,8-12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyWRTQFNCQSBOUEN-CQSZACIVSA-N
MW349.50 g/mol
LogP3.43
Rot. Bonds4

About (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide

(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 124623937) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID124623937
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)N2CCS[C@H](C)CC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)12-19-17(22)15-4-6-16(7-5-15)20-18(23)21-9-8-14(3)24-11-10-21/h4-7,13-14H,8-12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyWRTQFNCQSBOUEN-CQSZACIVSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzoyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112838505
4-(cyclobutanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 47309837
4-N-(2-methylpropyl)-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,4-dicarboxamide
CID 50845707
4-(carbamoylamino)-N-(2-methylpropyl)benzamide
CID 47106060
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645
1-(4-benzamidobenzoyl)-N-(2-methylpropyl)piperidine-4-carboxamide
CID 46384551
(3S)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165774
(3R)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165775
3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
CID 122018365

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide (CID 124623937) is (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide is CC(C)CNC(=O)c1ccc(NC(=O)N2CCS[C@H](C)CC2)cc1.
What is the InChIKey of (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is WRTQFNCQSBOUEN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)12-19-17(22)15-4-6-16(7-5-15)20-18(23)21-9-8-14(3)24-11-10-21/h4-7,13-14H,8-12H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide?
(7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 124623937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).