2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C25H29N5OS — CID 50994502

IUPAC2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1sc(-c2nc3ccccc3n2Cc2ccccc2)nc1C
InChIInChI=1S/C25H29N5OS/c1-4-29(5-2)16-15-26-24(31)22-18(3)27-25(32-22)23-28-20-13-9-10-14-21(20)30(23)17-19-11-7-6-8-12-19/h6-14H,4-5,15-17H2,1-3H3,(H,26,31)
InChIKeySZFYOSXOOVVGDM-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.59
Rot. Bonds9

About 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 50994502) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID50994502
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1sc(-c2nc3ccccc3n2Cc2ccccc2)nc1C
InChIInChI=1S/C25H29N5OS/c1-4-29(5-2)16-15-26-24(31)22-18(3)27-25(32-22)23-28-20-13-9-10-14-21(20)30(23)17-19-11-7-6-8-12-19/h6-14H,4-5,15-17H2,1-3H3,(H,26,31)
InChIKeySZFYOSXOOVVGDM-UHFFFAOYSA-N
XLogP4.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 50994502) is 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN(CC)CCNC(=O)c1sc(-c2nc3ccccc3n2Cc2ccccc2)nc1C.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SZFYOSXOOVVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-4-29(5-2)16-15-26-24(31)22-18(3)27-25(32-22)23-28-20-13-9-10-14-21(20)30(23)17-19-11-7-6-8-12-19/h6-14H,4-5,15-17H2,1-3H3,(H,26,31).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 50994502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).