[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

C21H27ClN4OS — CID 56585111

IUPAC[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NCC(c2cccs2)N2CCCC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H27ClN4OS/c22-17-13-16(21(27)26-10-2-1-3-11-26)14-23-20(17)24-15-18(19-7-6-12-28-19)25-8-4-5-9-25/h6-7,12-14,18H,1-5,8-11,15H2,(H,23,24)
InChIKeyMNLXKCOASDDICM-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.67
Rot. Bonds6

About [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 56585111) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID56585111
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(NCC(c2cccs2)N2CCCC2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C21H27ClN4OS/c22-17-13-16(21(27)26-10-2-1-3-11-26)14-23-20(17)24-15-18(19-7-6-12-28-19)25-8-4-5-9-25/h6-7,12-14,18H,1-5,8-11,15H2,(H,23,24)
InChIKeyMNLXKCOASDDICM-UHFFFAOYSA-N
XLogP4.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (CID 56585111) is [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(NCC(c2cccs2)N2CCCC2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is MNLXKCOASDDICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c22-17-13-16(21(27)26-10-2-1-3-11-26)14-23-20(17)24-15-18(19-7-6-12-28-19)25-8-4-5-9-25/h6-7,12-14,18H,1-5,8-11,15H2,(H,23,24).
What are the key properties of [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 418.99 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 56585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).