N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide

C28H31ClN6O3 — CID 90415134

IUPACN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C(c1ccco1)N1CCNCC1
InChIInChI=1S/C28H31ClN6O3/c29-22-16-31-26(33-28(36)27(25-2-1-11-38-25)34-9-7-30-8-10-34)15-21(22)20-3-4-23-24(14-20)35(18-32-23)17-19-5-12-37-13-6-19/h1-4,11,14-16,18-19,27,30H,5-10,12-13,17H2,(H,31,33,36)
InChIKeyPOTSPVVTHLSXRU-UHFFFAOYSA-N
MW535.05 g/mol
LogP4.36
Rot. Bonds7

About N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide

N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide (PubChem CID 90415134) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide
PubChem CID90415134
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC NameN-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide
SMILESO=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C(c1ccco1)N1CCNCC1
InChIInChI=1S/C28H31ClN6O3/c29-22-16-31-26(33-28(36)27(25-2-1-11-38-25)34-9-7-30-8-10-34)15-21(22)20-3-4-23-24(14-20)35(18-32-23)17-19-5-12-37-13-6-19/h1-4,11,14-16,18-19,27,30H,5-10,12-13,17H2,(H,31,33,36)
InChIKeyPOTSPVVTHLSXRU-UHFFFAOYSA-N
XLogP4.36
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide?
The IUPAC name of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide (CID 90415134) is N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide is O=C(Nc1cc(-c2ccc3ncn(CC4CCOCC4)c3c2)c(Cl)cn1)C(c1ccco1)N1CCNCC1.
What is the InChIKey of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide?
The InChIKey is POTSPVVTHLSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c29-22-16-31-26(33-28(36)27(25-2-1-11-38-25)34-9-7-30-8-10-34)15-21(22)20-3-4-23-24(14-20)35(18-32-23)17-19-5-12-37-13-6-19/h1-4,11,14-16,18-19,27,30H,5-10,12-13,17H2,(H,31,33,36).
What are the key properties of N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide?
N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide has a molecular weight of 535.05 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-(oxan-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]-2-(furan-2-yl)-2-piperazin-1-ylacetamide is sourced from PubChem (CID 90415134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).