3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile

C17H19ClN4OS — CID 133425283

IUPAC3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(C(CNc2snc(Cl)c2C#N)N2CCCC2)c1
InChIInChI=1S/C17H19ClN4OS/c1-23-13-6-4-5-12(9-13)15(22-7-2-3-8-22)11-20-17-14(10-19)16(18)21-24-17/h4-6,9,15,20H,2-3,7-8,11H2,1H3
InChIKeyHIKGJZZKTBCMNS-UHFFFAOYSA-N
MW362.89 g/mol
LogP3.93
Rot. Bonds6

About 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133425283) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133425283
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(C(CNc2snc(Cl)c2C#N)N2CCCC2)c1
InChIInChI=1S/C17H19ClN4OS/c1-23-13-6-4-5-12(9-13)15(22-7-2-3-8-22)11-20-17-14(10-19)16(18)21-24-17/h4-6,9,15,20H,2-3,7-8,11H2,1H3
InChIKeyHIKGJZZKTBCMNS-UHFFFAOYSA-N
XLogP3.93
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-phenyltetrazol-5-amine
CID 40813669
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
(2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036059
4-(3-methoxyphenyl)-4-piperidin-1-ylbutan-1-amine
CID 112501196
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111030442
2-(2-chlorophenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 55522276
3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile
CID 107855816
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile (CID 133425283) is 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile is COc1cccc(C(CNc2snc(Cl)c2C#N)N2CCCC2)c1.
What is the InChIKey of 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is HIKGJZZKTBCMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-23-13-6-4-5-12(9-13)15(22-7-2-3-8-22)11-20-17-14(10-19)16(18)21-24-17/h4-6,9,15,20H,2-3,7-8,11H2,1H3.
What are the key properties of 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 362.89 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133425283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).