5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

C22H21ClN6OS — CID 129052904

IUPAC5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl
InChIInChI=1S/C22H21ClN6OS/c23-21-20(22(30)25-13-15-5-3-4-10-24-15)27-19(31-21)9-12-28-11-8-18-26-16-6-1-2-7-17(16)29(18)14-28/h1-7,10H,8-9,11-14H2,(H,25,30)
InChIKeyONVMPHKXAWVFLJ-UHFFFAOYSA-N
MW452.97 g/mol
LogP3.53
Rot. Bonds6

About 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129052904) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID129052904
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl
InChIInChI=1S/C22H21ClN6OS/c23-21-20(22(30)25-13-15-5-3-4-10-24-15)27-19(31-21)9-12-28-11-8-18-26-16-6-1-2-7-17(16)29(18)14-28/h1-7,10H,8-9,11-14H2,(H,25,30)
InChIKeyONVMPHKXAWVFLJ-UHFFFAOYSA-N
XLogP3.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 129052904) is 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl.
What is the InChIKey of 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ONVMPHKXAWVFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-21-20(22(30)25-13-15-5-3-4-10-24-15)27-19(31-21)9-12-28-11-8-18-26-16-6-1-2-7-17(16)29(18)14-28/h1-7,10H,8-9,11-14H2,(H,25,30).
What are the key properties of 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?
5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(3,4-dihydro-1H-pyrimido[1,6-a]benzimidazol-2-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).