7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide

C21H24F2N2OS — CID 90631920

IUPAC7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24F2N2OS/c22-17-8-9-19(23)18(15-17)20-10-12-25(13-14-27-20)21(26)24-11-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15,20H,4,7,10-14H2,(H,24,26)
InChIKeyNMJMFMRTOJPICK-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.79
Rot. Bonds5

About 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide

7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide (PubChem CID 90631920) has the molecular formula C21H24F2N2OS and a molecular weight of 390.50 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
PubChem CID90631920
Molecular FormulaC21H24F2N2OS
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24F2N2OS/c22-17-8-9-19(23)18(15-17)20-10-12-25(13-14-27-20)21(26)24-11-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15,20H,4,7,10-14H2,(H,24,26)
InChIKeyNMJMFMRTOJPICK-UHFFFAOYSA-N
XLogP4.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
N-(2-chloroethyl)-7-(2-fluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630386
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-5-phenylpentan-1-one
CID 121163662
4-(4-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 84526356
N-[(4-fluorophenyl)methyl]-7-phenyl-1,4-thiazepane-4-carboxamide
CID 72720381
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
7-(furan-2-yl)-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90632406
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide (CID 90631920) is 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide is O=C(NCCCc1ccccc1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is NMJMFMRTOJPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2OS/c22-17-8-9-19(23)18(15-17)20-10-12-25(13-14-27-20)21(26)24-11-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15,20H,4,7,10-14H2,(H,24,26).
What are the key properties of 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide?
7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 390.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-N-(3-phenylpropyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 90631920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).