(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide

C19H21FN2OS — CID 99903870

IUPAC(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-8-6-15(7-9-17)14-21-19(23)22-11-10-18(24-13-12-22)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)/t18-/m0/s1
InChIKeyMQKNOSGIIUZYGW-SFHVURJKSA-N
MW344.46 g/mol
LogP4.22
Rot. Bonds3

About (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide

(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide (PubChem CID 99903870) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
PubChem CID99903870
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-8-6-15(7-9-17)14-21-19(23)22-11-10-18(24-13-12-22)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)/t18-/m0/s1
InChIKeyMQKNOSGIIUZYGW-SFHVURJKSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorobenzyl)-2-[(4-fluorobenzyl)thio]acetamide
CID 5045192
N-[(4-fluorophenyl)methyl]-3-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]sulfanylpropanamide
CID 2165238
N-benzyl-2-[(3-fluorobenzyl)thio]acetamide
CID 3379551
N-benzyl-2-[(2-fluorobenzyl)thio]acetamide
CID 4281207
N-(4-fluorobenzyl)-2-[(2-fluorobenzyl)thio]acetamide
CID 4604458
N-(4-fluorobenzyl)-3-[(2-fluorobenzyl)thio]propanamide
CID 5051688
N-benzyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
CID 5154303
N-(4-fluorobenzyl)-3-[(3-fluorobenzyl)thio]propanamide
CID 4183054
1-Benzyl-3-[3-(4-fluorophenyl)propyl]urea
CID 118398519
N-[(4-Fluorophenyl)methyl]-2-(thiophen-2-YL)azepane-1-carboxamide
CID 22586943
3-((dimethylamino)methyl)-N-(4-fluorobenzyl)-1,4-thiazepane-4-carboxamide
CID 71801753
1-[[4-[(Dimethylamino)methyl]phenyl]methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920209

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide (CID 99903870) is (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide is O=C(NCc1ccc(F)cc1)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The InChIKey is MQKNOSGIIUZYGW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-17-8-6-15(7-9-17)14-21-19(23)22-11-10-18(24-13-12-22)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
(7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 99903870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).