3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

C25H24ClN5O3S — CID 45271090

IUPAC3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCNC(=O)C2)cc1Cl
InChIInChI=1S/C25H24ClN5O3S/c1-15(17-6-5-16(10-18(17)26)13-30-9-7-28-23(32)14-30)34-20-11-21(35-24(20)25(27)33)19-12-29-22-4-2-3-8-31(19)22/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,27,33)(H,28,32)/t15-/m1/s1
InChIKeyKDBHWYQEQOHRMN-OAHLLOKOSA-N
MW510.02 g/mol
LogP3.89
Rot. Bonds7

About 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide

3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (PubChem CID 45271090) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
PubChem CID45271090
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC Name3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCNC(=O)C2)cc1Cl
InChIInChI=1S/C25H24ClN5O3S/c1-15(17-6-5-16(10-18(17)26)13-30-9-7-28-23(32)14-30)34-20-11-21(35-24(20)25(27)33)19-12-29-22-4-2-3-8-31(19)22/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,27,33)(H,28,32)/t15-/m1/s1
InChIKeyKDBHWYQEQOHRMN-OAHLLOKOSA-N
XLogP3.89
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide (CID 45271090) is 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCNC(=O)C2)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
The InChIKey is KDBHWYQEQOHRMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-15(17-6-5-16(10-18(17)26)13-30-9-7-28-23(32)14-30)34-20-11-21(35-24(20)25(27)33)19-12-29-22-4-2-3-8-31(19)22/h2-6,8,10-12,15H,7,9,13-14H2,1H3,(H2,27,33)(H,28,32)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethoxy]-5-imidazo[1,2-a]pyridin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 45271090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).