(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide

C18H24N4OS — CID 99827842

IUPAC(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H](NC(=O)N1CCSCC[C@@H]1C)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H24N4OS/c1-14-7-11-24-12-10-21(14)18(23)20-15(2)16-5-3-6-17(13-16)22-9-4-8-19-22/h3-6,8-9,13-15H,7,10-12H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyRVWPKLQTSHFXFE-GJZGRUSLSA-N
MW344.48 g/mol
LogP3.47
Rot. Bonds3

About (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide

(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide (PubChem CID 99827842) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
PubChem CID99827842
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H](NC(=O)N1CCSCC[C@@H]1C)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H24N4OS/c1-14-7-11-24-12-10-21(14)18(23)20-15(2)16-5-3-6-17(13-16)22-9-4-8-19-22/h3-6,8-9,13-15H,7,10-12H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyRVWPKLQTSHFXFE-GJZGRUSLSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99794946
(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)-N-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 124877320
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
1-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 95904281
(2R)-2-methylsulfanyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95933671
3-amino-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]butanamide
CID 120501001
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588
(2R,3S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120933166

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide (CID 99827842) is (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide is C[C@H](NC(=O)N1CCSCC[C@@H]1C)c1cccc(-n2cccn2)c1.
What is the InChIKey of (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is RVWPKLQTSHFXFE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-7-11-24-12-10-21(14)18(23)20-15(2)16-5-3-6-17(13-16)22-9-4-8-19-22/h3-6,8-9,13-15H,7,10-12H2,1-2H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide?
(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99827842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).