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

C12H16N6OS2 — CID 116673785

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCC(N)C2)sc1C(=O)NCc1cncs1
InChIInChI=1S/C12H16N6OS2/c13-7-1-2-18(5-7)12-17-10(14)9(21-12)11(19)16-4-8-3-15-6-20-8/h3,6-7H,1-2,4-5,13-14H2,(H,16,19)
InChIKeyHULWJVSCCCJENL-UHFFFAOYSA-N
MW324.44 g/mol
LogP0.65
Rot. Bonds4

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116673785) 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-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID116673785
Molecular FormulaC12H16N6OS2
Molecular Weight324.44 g/mol
Exact Mass324.08
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCC(N)C2)sc1C(=O)NCc1cncs1
InChIInChI=1S/C12H16N6OS2/c13-7-1-2-18(5-7)12-17-10(14)9(21-12)11(19)16-4-8-3-15-6-20-8/h3,6-7H,1-2,4-5,13-14H2,(H,16,19)
InChIKeyHULWJVSCCCJENL-UHFFFAOYSA-N
XLogP0.65
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-thiazole-5-carboxamide
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4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)-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)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide
CID 106215809
4-amino-2-(3-aminopiperidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669721
4-amino-2-(3-aminopyrrolidin-1-yl)-N-phenyl-1,3-thiazole-5-carboxamide
CID 116667439
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
CID 116666789
4-amino-N-(2-aminoethyl)-2-(4-aminopiperidin-1-yl)-1,3-thiazole-5-carboxamide
CID 116662899
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (CID 116673785) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is Nc1nc(N2CCC(N)C2)sc1C(=O)NCc1cncs1.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HULWJVSCCCJENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS2/c13-7-1-2-18(5-7)12-17-10(14)9(21-12)11(19)16-4-8-3-15-6-20-8/h3,6-7H,1-2,4-5,13-14H2,(H,16,19).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 324.44 g/mol, XLogP of 0.65, 4 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-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116673785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).