3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile

C15H15ClN4S — CID 133425117

IUPAC3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile
SMILESCc1cc(N2CCCC2)ccc1Nc1snc(Cl)c1C#N
InChIInChI=1S/C15H15ClN4S/c1-10-8-11(20-6-2-3-7-20)4-5-13(10)18-15-12(9-17)14(16)19-21-15/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeyITJNMDJMUIDQKI-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.32
Rot. Bonds3

About 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile (PubChem CID 133425117) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile
PubChem CID133425117
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile
SMILESCc1cc(N2CCCC2)ccc1Nc1snc(Cl)c1C#N
InChIInChI=1S/C15H15ClN4S/c1-10-8-11(20-6-2-3-7-20)4-5-13(10)18-15-12(9-17)14(16)19-21-15/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeyITJNMDJMUIDQKI-UHFFFAOYSA-N
XLogP4.32
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile (CID 133425117) is 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile is Cc1cc(N2CCCC2)ccc1Nc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile?
The InChIKey is ITJNMDJMUIDQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-10-8-11(20-6-2-3-7-20)4-5-13(10)18-15-12(9-17)14(16)19-21-15/h4-5,8,18H,2-3,6-7H2,1H3.
What are the key properties of 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile has a molecular weight of 318.83 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methyl-4-pyrrolidin-1-ylanilino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133425117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).