(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide

C20H21N7OS — CID 90892634

IUPAC(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCCn1c(C(C#N)c2nc(NC(=O)[C@@H]3CSCN3)ncc2C)nc2ccccc21
InChIInChI=1S/C20H21N7OS/c1-3-27-16-7-5-4-6-14(16)24-18(27)13(8-21)17-12(2)9-22-20(25-17)26-19(28)15-10-29-11-23-15/h4-7,9,13,15,23H,3,10-11H2,1-2H3,(H,22,25,26,28)/t13?,15-/m0/s1
InChIKeyIYDBDERNPHGRDE-WUJWULDRSA-N
MW407.50 g/mol
LogP2.41
Rot. Bonds5

About (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide

(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 90892634) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID90892634
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide
SMILESCCn1c(C(C#N)c2nc(NC(=O)[C@@H]3CSCN3)ncc2C)nc2ccccc21
InChIInChI=1S/C20H21N7OS/c1-3-27-16-7-5-4-6-14(16)24-18(27)13(8-21)17-12(2)9-22-20(25-17)26-19(28)15-10-29-11-23-15/h4-7,9,13,15,23H,3,10-11H2,1-2H3,(H,22,25,26,28)/t13?,15-/m0/s1
InChIKeyIYDBDERNPHGRDE-WUJWULDRSA-N
XLogP2.41
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]cyclopentanecarboxamide
CID 91421437
4-amino-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]butanamide
CID 91553873
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 119866268
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119866267
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(1-ethylbenzimidazol-2-yl)acetonitrile
CID 91456192
2-(1-ethylbenzimidazol-2-yl)-2-[5-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 11372893
2-(1-ethylbenzimidazol-2-yl)-2-[2-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-4-yl]acetonitrile
CID 91483002
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 61274604
1-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119866200
N-[2-(3-methyl-2-oxoquinolin-1-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 110741002
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 86858410
(2S,5R)-5-(aminomethyl)-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 120799188

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide (CID 90892634) is (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide is CCn1c(C(C#N)c2nc(NC(=O)[C@@H]3CSCN3)ncc2C)nc2ccccc21.
What is the InChIKey of (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is IYDBDERNPHGRDE-WUJWULDRSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-3-27-16-7-5-4-6-14(16)24-18(27)13(8-21)17-12(2)9-22-20(25-17)26-19(28)15-10-29-11-23-15/h4-7,9,13,15,23H,3,10-11H2,1-2H3,(H,22,25,26,28)/t13?,15-/m0/s1.
What are the key properties of (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 90892634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).