4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide

C20H24ClN3O2S — CID 112765121

IUPAC4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H24ClN3O2S/c1-14(23-20(26)15-6-8-16(21)9-7-15)19(25)22-13-17(18-5-4-12-27-18)24-10-2-3-11-24/h4-9,12,14,17H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyOCSCPVWLFUZZCR-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.47
Rot. Bonds7

About 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide

4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide (PubChem CID 112765121) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide
PubChem CID112765121
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C20H24ClN3O2S/c1-14(23-20(26)15-6-8-16(21)9-7-15)19(25)22-13-17(18-5-4-12-27-18)24-10-2-3-11-24/h4-9,12,14,17H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyOCSCPVWLFUZZCR-UHFFFAOYSA-N
XLogP3.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide (CID 112765121) is 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide is CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide?
The InChIKey is OCSCPVWLFUZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-14(23-20(26)15-6-8-16(21)9-7-15)19(25)22-13-17(18-5-4-12-27-18)24-10-2-3-11-24/h4-9,12,14,17H,2-3,10-11,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide?
4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide has a molecular weight of 405.95 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide is sourced from PubChem (CID 112765121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).