(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

C17H21ClN4OS — CID 52507095

IUPAC(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1Cl)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H21ClN4OS/c1-13(16(23)20-15-6-3-2-5-14(15)18)21-8-4-9-22(11-10-21)17-19-7-12-24-17/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyKNHBXGZXIFRHLB-ZDUSSCGKSA-N
MW364.90 g/mol
LogP3.34
Rot. Bonds4

About (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide

(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 52507095) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID52507095
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1Cl)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C17H21ClN4OS/c1-13(16(23)20-15-6-3-2-5-14(15)18)21-8-4-9-22(11-10-21)17-19-7-12-24-17/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyKNHBXGZXIFRHLB-ZDUSSCGKSA-N
XLogP3.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 52503740
(2R)-N-tert-butyl-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 94796371
(2S)-N-cycloheptyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 30138516
N-(4-ethylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 51311966
N-(2-chlorophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 46630893
N-(4-sulfamoylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499702
N-prop-2-ynyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 86919342
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499698
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
N-(2-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18094405
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide (CID 52507095) is (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is C[C@@H](C(=O)Nc1ccccc1Cl)N1CCCN(c2nccs2)CC1.
What is the InChIKey of (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is KNHBXGZXIFRHLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-13(16(23)20-15-6-3-2-5-14(15)18)21-8-4-9-22(11-10-21)17-19-7-12-24-17/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide?
(2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 364.90 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chlorophenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 52507095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).