2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide

C21H25ClN4O2S — CID 163925573

IUPAC2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1
InChIInChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28)
InChIKeyYFXDSUTZLQIBJI-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.13
Rot. Bonds7

About 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide

2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide (PubChem CID 163925573) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide.

Molecular Properties

Compound Name2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
PubChem CID163925573
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1
InChIInChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28)
InChIKeyYFXDSUTZLQIBJI-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
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CID 58867523
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142931412
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 58866702
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 58867127
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 142931733
N-[4-[(E)-3-[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-3-hydroxyprop-1-enyl]phenyl]acetamide
CID 142931112

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The IUPAC name of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide (CID 163925573) is 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide.
What is the SMILES notation for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The canonical SMILES for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide is CN(C)C1CCN(c2ccc(NC(=O)C(N)=CC(=O)Cc3ccc(Cl)s3)cc2)C1.
What is the InChIKey of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
The InChIKey is YFXDSUTZLQIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-25(2)16-9-10-26(13-16)15-5-3-14(4-6-15)24-21(28)19(23)12-17(27)11-18-7-8-20(22)29-18/h3-8,12,16H,9-11,13,23H2,1-2H3,(H,24,28).
What are the key properties of 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide?
2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide has a molecular weight of 432.98 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-chlorothiophen-2-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-oxopent-2-enamide is sourced from PubChem (CID 163925573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).