(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide

C17H18ClN3OS — CID 51094732

IUPAC(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nccs1)NCC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H18ClN3OS/c18-14-1-3-15(4-2-14)21-9-7-13(12-21)11-20-16(22)5-6-17-19-8-10-23-17/h1-6,8,10,13H,7,9,11-12H2,(H,20,22)/b6-5+
InChIKeyICNVQPOKXWEECQ-AATRIKPKSA-N
MW347.87 g/mol
LogP3.45
Rot. Bonds5

About (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide

(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 51094732) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID51094732
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nccs1)NCC1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H18ClN3OS/c18-14-1-3-15(4-2-14)21-9-7-13(12-21)11-20-16(22)5-6-17-19-8-10-23-17/h1-6,8,10,13H,7,9,11-12H2,(H,20,22)/b6-5+
InChIKeyICNVQPOKXWEECQ-AATRIKPKSA-N
XLogP3.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 98728427
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
N-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94812810
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
N-[2-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methylamino]-2-oxoethyl]butanamide
CID 94814610
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698
1-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 124839812
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 95140290
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-propan-2-yloxypropanamide
CID 51094737
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 166217219
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51094994

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 51094732) is (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1nccs1)NCC1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ICNVQPOKXWEECQ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-14-1-3-15(4-2-14)21-9-7-13(12-21)11-20-16(22)5-6-17-19-8-10-23-17/h1-6,8,10,13H,7,9,11-12H2,(H,20,22)/b6-5+.
What are the key properties of (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 347.87 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 51094732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).