1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C24H23N7OS — CID 71680304

IUPAC1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C24H23N7OS/c1-16-13-30(24-21(26-15-33-24)22-27-18-6-2-3-7-19(18)28-22)11-12-31(16)20(32)14-29-10-8-17-5-4-9-25-23(17)29/h2-10,15-16H,11-14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyZMFVJFWPPDAJQI-INIZCTEOSA-N
MW457.56 g/mol
LogP3.77
Rot. Bonds4

About 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 71680304) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
PubChem CID71680304
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
SMILESC[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21
InChIInChI=1S/C24H23N7OS/c1-16-13-30(24-21(26-15-33-24)22-27-18-6-2-3-7-19(18)28-22)11-12-31(16)20(32)14-29-10-8-17-5-4-9-25-23(17)29/h2-10,15-16H,11-14H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyZMFVJFWPPDAJQI-INIZCTEOSA-N
XLogP3.77
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
1-[(3S)-3-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56925241
2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide
CID 16202152
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 71679146
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-ethyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725785
3-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 89726463
1-[(2R)-4-[4-(6-chloro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89726538
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-bromo-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89726625
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]ethanone
CID 117739228
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 117739351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 71680304) is 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is C[C@H]1CN(c2scnc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc2cccnc21.
What is the InChIKey of 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
The InChIKey is ZMFVJFWPPDAJQI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-16-13-30(24-21(26-15-33-24)22-27-18-6-2-3-7-19(18)28-22)11-12-31(16)20(32)14-29-10-8-17-5-4-9-25-23(17)29/h2-10,15-16H,11-14H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?
1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 457.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 71680304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).