2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide

C22H27N5O3S — CID 171673897

IUPAC2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide
SMILESCC1(C)C=Cc2cc(NC(=O)c3csc([C@H]4CCCN4C(=O)C(N)CN)n3)ccc2O1
InChIInChI=1S/C22H27N5O3S/c1-22(2)8-7-13-10-14(5-6-18(13)30-22)25-19(28)16-12-31-20(26-16)17-4-3-9-27(17)21(29)15(24)11-23/h5-8,10,12,15,17H,3-4,9,11,23-24H2,1-2H3,(H,25,28)/t15?,17-/m1/s1
InChIKeyNKYDZXQDJGKOPY-OMOCHNIRSA-N
MW441.56 g/mol
LogP2.53
Rot. Bonds5

About 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide

2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 171673897) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID171673897
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide
SMILESCC1(C)C=Cc2cc(NC(=O)c3csc([C@H]4CCCN4C(=O)C(N)CN)n3)ccc2O1
InChIInChI=1S/C22H27N5O3S/c1-22(2)8-7-13-10-14(5-6-18(13)30-22)25-19(28)16-12-31-20(26-16)17-4-3-9-27(17)21(29)15(24)11-23/h5-8,10,12,15,17H,3-4,9,11,23-24H2,1-2H3,(H,25,28)/t15?,17-/m1/s1
InChIKeyNKYDZXQDJGKOPY-OMOCHNIRSA-N
XLogP2.53
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide (CID 171673897) is 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide is CC1(C)C=Cc2cc(NC(=O)c3csc([C@H]4CCCN4C(=O)C(N)CN)n3)ccc2O1.
What is the InChIKey of 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is NKYDZXQDJGKOPY-OMOCHNIRSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2)8-7-13-10-14(5-6-18(13)30-22)25-19(28)16-12-31-20(26-16)17-4-3-9-27(17)21(29)15(24)11-23/h5-8,10,12,15,17H,3-4,9,11,23-24H2,1-2H3,(H,25,28)/t15?,17-/m1/s1.
What are the key properties of 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide?
2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2,3-diaminopropanoyl)pyrrolidin-2-yl]-N-(2,2-dimethylchromen-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171673897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).