4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide

C12H17N5OS — CID 116673068

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
SMILESCC#CCNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H17N5OS/c1-2-3-5-15-11(18)9-10(14)16-12(19-9)17-6-4-8(13)7-17/h8H,4-7,13-14H2,1H3,(H,15,18)
InChIKeyQVNUEYJMURYNSS-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.02
Rot. Bonds3

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide (PubChem CID 116673068) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
PubChem CID116673068
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
SMILESCC#CCNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H17N5OS/c1-2-3-5-15-11(18)9-10(14)16-12(19-9)17-6-4-8(13)7-17/h8H,4-7,13-14H2,1H3,(H,15,18)
InChIKeyQVNUEYJMURYNSS-UHFFFAOYSA-N
XLogP0.02
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)-1,3-thiazole-5-carboxamide
CID 116673365
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-ethoxypropyl)-1,3-thiazole-5-carboxamide
CID 116672973
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-aminopiperidin-1-yl)-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-5-carboxamide
CID 116669739
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
CID 116666789
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116670754
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
CID 116673785
4-amino-2-(3-aminopiperidin-1-yl)-N-(2-chloroprop-2-enyl)-1,3-thiazole-5-carboxamide
CID 116672644
4-amino-2-(4-aminopiperidin-1-yl)-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 116667664

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide (CID 116673068) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide is CC#CCNC(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide?
The InChIKey is QVNUEYJMURYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-2-3-5-15-11(18)9-10(14)16-12(19-9)17-6-4-8(13)7-17/h8H,4-7,13-14H2,1H3,(H,15,18).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116673068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).