2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide

C19H19N7OS — CID 129052414

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H19N7OS/c27-19(23-11-16-21-7-3-8-22-16)15-12-28-18(26-15)6-9-20-10-17-24-13-4-1-2-5-14(13)25-17/h1-5,7-8,12,20H,6,9-11H2,(H,23,27)(H,24,25)
InChIKeyKHFWFPNHQURMTB-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129052414) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID129052414
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H19N7OS/c27-19(23-11-16-21-7-3-8-22-16)15-12-28-18(26-15)6-9-20-10-17-24-13-4-1-2-5-14(13)25-17/h1-5,7-8,12,20H,6,9-11H2,(H,23,27)(H,24,25)
InChIKeyKHFWFPNHQURMTB-UHFFFAOYSA-N
XLogP2.07
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 129052414) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ncccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KHFWFPNHQURMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c27-19(23-11-16-21-7-3-8-22-16)15-12-28-18(26-15)6-9-20-10-17-24-13-4-1-2-5-14(13)25-17/h1-5,7-8,12,20H,6,9-11H2,(H,23,27)(H,24,25).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 393.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyrimidin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).