2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

C21H22N6O2S — CID 67528682

IUPAC2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(c1nc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cs1)[C@@H]1CCNC1
InChIInChI=1S/C21H22N6O2S/c1-27(15-8-10-23-12-15)21-26-18(13-30-21)20(29)25-17-7-3-2-6-16(17)19(28)24-14-5-4-9-22-11-14/h2-7,9,11,13,15,23H,8,10,12H2,1H3,(H,24,28)(H,25,29)/t15-/m1/s1
InChIKeyWTJUQFWRNRJGDD-OAHLLOKOSA-N
MW422.51 g/mol
LogP2.84
Rot. Bonds6

About 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 67528682) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID67528682
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(c1nc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cs1)[C@@H]1CCNC1
InChIInChI=1S/C21H22N6O2S/c1-27(15-8-10-23-12-15)21-26-18(13-30-21)20(29)25-17-7-3-2-6-16(17)19(28)24-14-5-4-9-22-11-14/h2-7,9,11,13,15,23H,8,10,12H2,1H3,(H,24,28)(H,25,29)/t15-/m1/s1
InChIKeyWTJUQFWRNRJGDD-OAHLLOKOSA-N
XLogP2.84
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (CID 67528682) is 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is CN(c1nc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cs1)[C@@H]1CCNC1.
What is the InChIKey of 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WTJUQFWRNRJGDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-27(15-8-10-23-12-15)21-26-18(13-30-21)20(29)25-17-7-3-2-6-16(17)19(28)24-14-5-4-9-22-11-14/h2-7,9,11,13,15,23H,8,10,12H2,1H3,(H,24,28)(H,25,29)/t15-/m1/s1.
What are the key properties of 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3R)-pyrrolidin-3-yl]amino]-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67528682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).