(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

C24H28N6OS — CID 147727927

IUPAC(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)C[C@@H](C)c4ncn[nH]4)cn23)s1
InChIInChI=1S/C24H28N6OS/c1-15-6-8-29(9-7-15)19-11-18(21(31)10-16(2)23-26-14-27-28-23)13-30-20(12-25-24(19)30)22-5-4-17(3)32-22/h4-5,11-16H,6-10H2,1-3H3,(H,26,27,28)/t16-/m1/s1
InChIKeyGXVWZNVRPCIDIO-MRXNPFEDSA-N
MW448.60 g/mol
LogP5.10
Rot. Bonds6

About (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 147727927) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID147727927
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)C[C@@H](C)c4ncn[nH]4)cn23)s1
InChIInChI=1S/C24H28N6OS/c1-15-6-8-29(9-7-15)19-11-18(21(31)10-16(2)23-26-14-27-28-23)13-30-20(12-25-24(19)30)22-5-4-17(3)32-22/h4-5,11-16H,6-10H2,1-3H3,(H,26,27,28)/t16-/m1/s1
InChIKeyGXVWZNVRPCIDIO-MRXNPFEDSA-N
XLogP5.10
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 147727927) is (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is Cc1ccc(-c2cnc3c(N4CCC(C)CC4)cc(C(=O)C[C@@H](C)c4ncn[nH]4)cn23)s1.
What is the InChIKey of (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is GXVWZNVRPCIDIO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-15-6-8-29(9-7-15)19-11-18(21(31)10-16(2)23-26-14-27-28-23)13-30-20(12-25-24(19)30)22-5-4-17(3)32-22/h4-5,11-16H,6-10H2,1-3H3,(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
(3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 448.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridin-6-yl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 147727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).