2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

C27H29N7OS — CID 59784316

IUPAC2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2sccn2c1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1
InChIInChI=1S/C27H29N7OS/c1-18-24(34-15-16-36-27(34)28-18)25-30-22-8-5-20(17-23(22)31-25)26(35)29-21-6-3-19(4-7-21)9-10-33-13-11-32(2)12-14-33/h3-8,15-17H,9-14H2,1-2H3,(H,29,35)(H,30,31)
InChIKeyIHNYROHNRXMFBO-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.29
Rot. Bonds6

About 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide

2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 59784316) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID59784316
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2sccn2c1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1
InChIInChI=1S/C27H29N7OS/c1-18-24(34-15-16-36-27(34)28-18)25-30-22-8-5-20(17-23(22)31-25)26(35)29-21-6-3-19(4-7-21)9-10-33-13-11-32(2)12-14-33/h3-8,15-17H,9-14H2,1-2H3,(H,29,35)(H,30,31)
InChIKeyIHNYROHNRXMFBO-UHFFFAOYSA-N
XLogP4.29
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrrol-2-yl)-3H-benzimidazole-5-carboxamide
CID 165422908
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 165417322
2-[4-(2-methylphenyl)phenyl]-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59784240
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-(1H-pyrazol-4-yl)-3H-benzimidazole-5-carboxamide
CID 165427987
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-[4-(2-pyrimidin-5-ylethynyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 59785461
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]-3H-benzimidazole-5-carboxamide
CID 59784593
2-(1-methyl-3-phenylpyrazol-4-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 59785556
4-(benzimidazol-1-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]benzamide
CID 86822181
N-[3-(carbamoylamino)phenyl]-4-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 143229247
2-chloro-6-(dimethylamino)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyridine-4-carboxamide
CID 86944435
ethane;3-methyl-N-[4-[6-[(3-methylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 142812938
N-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-2-oxoethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 86900731

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 59784316) is 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is Cc1nc2sccn2c1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1.
What is the InChIKey of 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is IHNYROHNRXMFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-18-24(34-15-16-36-27(34)28-18)25-30-22-8-5-20(17-23(22)31-25)26(35)29-21-6-3-19(4-7-21)9-10-33-13-11-32(2)12-14-33/h3-8,15-17H,9-14H2,1-2H3,(H,29,35)(H,30,31).
What are the key properties of 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide?
2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59784316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).