1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C25H25N7O3S2 — CID 71679311

IUPAC1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C25H25N7O3S2/c1-16-13-31(10-11-32(16)21(33)14-30-9-7-17-4-3-8-26-24(17)30)25-22(27-15-36-25)23-28-19-6-5-18(37(2,34)35)12-20(19)29-23/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyDZRDPTHXMBOABV-MRXNPFEDSA-N
MW535.66 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 71679311) has the molecular formula C25H25N7O3S2 and a molecular weight of 535.66 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
PubChem CID71679311
Molecular FormulaC25H25N7O3S2
Molecular Weight535.66 g/mol
Exact Mass535.15
IUPAC Name1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C25H25N7O3S2/c1-16-13-31(10-11-32(16)21(33)14-30-9-7-17-4-3-8-26-24(17)30)25-22(27-15-36-25)23-28-19-6-5-18(37(2,34)35)12-20(19)29-23/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyDZRDPTHXMBOABV-MRXNPFEDSA-N
XLogP3.18
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 71679311) is 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21.
What is the InChIKey of 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The InChIKey is DZRDPTHXMBOABV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N7O3S2/c1-16-13-31(10-11-32(16)21(33)14-30-9-7-17-4-3-8-26-24(17)30)25-22(27-15-36-25)23-28-19-6-5-18(37(2,34)35)12-20(19)29-23/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 535.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[4-(6-methylsulfonyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 71679311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).