N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide

C15H16ClN3OS2 — CID 119759000

IUPACN-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)C3CCNC3)cc2Cl)n1
InChIInChI=1S/C15H16ClN3OS2/c1-9-8-21-15(18-9)22-13-3-2-11(6-12(13)16)19-14(20)10-4-5-17-7-10/h2-3,6,8,10,17H,4-5,7H2,1H3,(H,19,20)
InChIKeyQVRXBSGNABJJEX-UHFFFAOYSA-N
MW353.90 g/mol
LogP3.80
Rot. Bonds4

About N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide

N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 119759000) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID119759000
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC NameN-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)C3CCNC3)cc2Cl)n1
InChIInChI=1S/C15H16ClN3OS2/c1-9-8-21-15(18-9)22-13-3-2-11(6-12(13)16)19-14(20)10-4-5-17-7-10/h2-3,6,8,10,17H,4-5,7H2,1H3,(H,19,20)
InChIKeyQVRXBSGNABJJEX-UHFFFAOYSA-N
XLogP3.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119758989
2-amino-N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119309266
N-(3-chloro-4-methylsulfanylphenyl)piperidine-4-carboxamide
CID 119317112
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
N-[3-chloro-4-(dimethylamino)phenyl]pyrrolidine-3-carboxamide
CID 55151167
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119794128
N-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006642
N-[3-chloro-4-(methylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119742686
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 119747432
N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119313836
N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119310188
N-[3-chloro-4-(difluoromethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119676762

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide (CID 119759000) is N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide is Cc1csc(Sc2ccc(NC(=O)C3CCNC3)cc2Cl)n1.
What is the InChIKey of N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is QVRXBSGNABJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c1-9-8-21-15(18-9)22-13-3-2-11(6-12(13)16)19-14(20)10-4-5-17-7-10/h2-3,6,8,10,17H,4-5,7H2,1H3,(H,19,20).
What are the key properties of N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide?
N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 353.90 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119759000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).