5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile

C25H25N5OS — CID 66555767

IUPAC5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C#N)s4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C25H25N5OS/c1-31-20-6-3-18(4-7-20)25-22(17-29-13-2-11-27-12-14-29)30-16-19(5-10-24(30)28-25)23-9-8-21(15-26)32-23/h3-10,16,27H,2,11-14,17H2,1H3
InChIKeyLQBCWKIPNPKHBC-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.41
Rot. Bonds5

About 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile

5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile (PubChem CID 66555767) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile
PubChem CID66555767
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C#N)s4)cn3c2CN2CCCNCC2)cc1
InChIInChI=1S/C25H25N5OS/c1-31-20-6-3-18(4-7-20)25-22(17-29-13-2-11-27-12-14-29)30-16-19(5-10-24(30)28-25)23-9-8-21(15-26)32-23/h3-10,16,27H,2,11-14,17H2,1H3
InChIKeyLQBCWKIPNPKHBC-UHFFFAOYSA-N
XLogP4.41
TPSA65.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile (CID 66555767) is 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile is COc1ccc(-c2nc3ccc(-c4ccc(C#N)s4)cn3c2CN2CCCNCC2)cc1.
What is the InChIKey of 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile?
The InChIKey is LQBCWKIPNPKHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-31-20-6-3-18(4-7-20)25-22(17-29-13-2-11-27-12-14-29)30-16-19(5-10-24(30)28-25)23-9-8-21(15-26)32-23/h3-10,16,27H,2,11-14,17H2,1H3.
What are the key properties of 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile?
5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile has a molecular weight of 443.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,4-diazepan-1-ylmethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 66555767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).