5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C14H20ClN3OS — CID 58748239

IUPAC5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](CN2CCCC2)C1)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3OS/c15-13-4-3-12(20-13)14(19)17-10-7-11(16-8-10)9-18-5-1-2-6-18/h3-4,10-11,16H,1-2,5-9H2,(H,17,19)/t10-,11+/m1/s1
InChIKeyVUYKPVOWQXTKJT-MNOVXSKESA-N
MW313.85 g/mol
LogP1.96
Rot. Bonds4

About 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58748239) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID58748239
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CN[C@H](CN2CCCC2)C1)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3OS/c15-13-4-3-12(20-13)14(19)17-10-7-11(16-8-10)9-18-5-1-2-6-18/h3-4,10-11,16H,1-2,5-9H2,(H,17,19)/t10-,11+/m1/s1
InChIKeyVUYKPVOWQXTKJT-MNOVXSKESA-N
XLogP1.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 58748239) is 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is O=C(N[C@H]1CN[C@H](CN2CCCC2)C1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is VUYKPVOWQXTKJT-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20ClN3OS/c15-13-4-3-12(20-13)14(19)17-10-7-11(16-8-10)9-18-5-1-2-6-18/h3-4,10-11,16H,1-2,5-9H2,(H,17,19)/t10-,11+/m1/s1.
What are the key properties of 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 313.85 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,5S)-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58748239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).