4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide

C12H16N6OS2 — CID 116668980

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1csc(NC(=O)c2sc(N3CCC(N)C3)nc2N)n1
InChIInChI=1S/C12H16N6OS2/c1-6-5-20-11(15-6)17-10(19)8-9(14)16-12(21-8)18-3-2-7(13)4-18/h5,7H,2-4,13-14H2,1H3,(H,15,17,19)
InChIKeyHKSIIVWESOPSGN-UHFFFAOYSA-N
MW324.44 g/mol
LogP1.28
Rot. Bonds3

About 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 116668980) has the molecular formula C12H16N6OS2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID116668980
Molecular FormulaC12H16N6OS2
Molecular Weight324.44 g/mol
Exact Mass324.08
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1csc(NC(=O)c2sc(N3CCC(N)C3)nc2N)n1
InChIInChI=1S/C12H16N6OS2/c1-6-5-20-11(15-6)17-10(19)8-9(14)16-12(21-8)18-3-2-7(13)4-18/h5,7H,2-4,13-14H2,1H3,(H,15,17,19)
InChIKeyHKSIIVWESOPSGN-UHFFFAOYSA-N
XLogP1.28
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-5-carboxamide
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4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-ethoxypropyl)-1,3-thiazole-5-carboxamide
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[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
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4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
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2-[(3R)-3-aminopyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 116668980) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide is Cc1csc(NC(=O)c2sc(N3CCC(N)C3)nc2N)n1.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is HKSIIVWESOPSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS2/c1-6-5-20-11(15-6)17-10(19)8-9(14)16-12(21-8)18-3-2-7(13)4-18/h5,7H,2-4,13-14H2,1H3,(H,15,17,19).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 324.44 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).