1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C23H21ClN8OS — CID 71679636

IUPAC1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H21ClN8OS/c1-14-10-30(7-8-32(14)19(33)11-31-12-26-17-3-2-6-25-22(17)31)23-20(27-13-34-23)21-28-16-5-4-15(24)9-18(16)29-21/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyIRVSZXBHGVARHI-CQSZACIVSA-N
MW493.00 g/mol
LogP3.82
Rot. Bonds4

About 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 71679636) has the molecular formula C23H21ClN8OS and a molecular weight of 493.00 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID71679636
Molecular FormulaC23H21ClN8OS
Molecular Weight493.00 g/mol
Exact Mass492.12
IUPAC Name1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESC[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C23H21ClN8OS/c1-14-10-30(7-8-32(14)19(33)11-31-12-26-17-3-2-6-25-22(17)31)23-20(27-13-34-23)21-28-16-5-4-15(24)9-18(16)29-21/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,28,29)/t14-/m1/s1
InChIKeyIRVSZXBHGVARHI-CQSZACIVSA-N
XLogP3.82
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 71679636) is 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is C[C@@H]1CN(c2scnc2-c2nc3ccc(Cl)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is IRVSZXBHGVARHI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClN8OS/c1-14-10-30(7-8-32(14)19(33)11-31-12-26-17-3-2-6-25-22(17)31)23-20(27-13-34-23)21-28-16-5-4-15(24)9-18(16)29-21/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 493.00 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 71679636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).