2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile

C15H14Cl2N4S — CID 68957374

IUPAC2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)s1
InChIInChI=1S/C15H14Cl2N4S/c16-11-2-1-10(14(17)5-11)7-19-12-3-4-21(9-12)15-20-8-13(6-18)22-15/h1-2,5,8,12,19H,3-4,7,9H2/t12-/m0/s1
InChIKeyVDSJVEJUNPSCNQ-LBPRGKRZSA-N
MW353.28 g/mol
LogP3.69
Rot. Bonds4

About 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 68957374) has the molecular formula C15H14Cl2N4S and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID68957374
Molecular FormulaC15H14Cl2N4S
Molecular Weight353.28 g/mol
Exact Mass352.03
IUPAC Name2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)s1
InChIInChI=1S/C15H14Cl2N4S/c16-11-2-1-10(14(17)5-11)7-19-12-3-4-21(9-12)15-20-8-13(6-18)22-15/h1-2,5,8,12,19H,3-4,7,9H2/t12-/m0/s1
InChIKeyVDSJVEJUNPSCNQ-LBPRGKRZSA-N
XLogP3.69
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
CID 66854641
2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 56669062
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
CID 77197484
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 143217167
6-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119110752
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
N-[(4-bromo-2-fluorophenyl)methyl]-1-(6-fluoro-3-pyridinyl)pyrrolidin-3-amine;hydrochloride
CID 68963775

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 68957374) is 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CC[C@H](NCc3ccc(Cl)cc3Cl)C2)s1.
What is the InChIKey of 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is VDSJVEJUNPSCNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14Cl2N4S/c16-11-2-1-10(14(17)5-11)7-19-12-3-4-21(9-12)15-20-8-13(6-18)22-15/h1-2,5,8,12,19H,3-4,7,9H2/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 353.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 68957374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).