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

C19H21FN2OS — CID 72720381

IUPACN-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCSC(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)
InChIKeyMQKNOSGIIUZYGW-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.22
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide (PubChem CID 72720381) has the molecular formula C19H21FN2OS and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
PubChem CID72720381
Molecular FormulaC19H21FN2OS
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC NameN-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCSC(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)
InChIKeyMQKNOSGIIUZYGW-UHFFFAOYSA-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-benzyl-7-(2-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629887
N-[(4-methoxyphenyl)methyl]-7-(2-methylphenyl)-1,4-thiazepane-4-carboxamide
CID 90631414
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
CID 90631920
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide (CID 72720381) is N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide is O=C(NCc1ccc(F)cc1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
The InChIKey is MQKNOSGIIUZYGW-UHFFFAOYSA-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).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide?
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 N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 72720381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).