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

C12H19N5OS — CID 116672055

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
SMILESC=CCN(C)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H19N5OS/c1-3-5-16(2)11(18)9-10(14)15-12(19-9)17-6-4-8(13)7-17/h3,8H,1,4-7,13-14H2,2H3
InChIKeyNYCYLBKNFDJRNE-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.52
Rot. Bonds4

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (PubChem CID 116672055) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
PubChem CID116672055
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
SMILESC=CCN(C)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H19N5OS/c1-3-5-16(2)11(18)9-10(14)15-12(19-9)17-6-4-8(13)7-17/h3,8H,1,4-7,13-14H2,2H3
InChIKeyNYCYLBKNFDJRNE-UHFFFAOYSA-N
XLogP0.52
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672068
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-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116673716
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 116670590
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-ynyl-1,3-thiazole-5-carboxamide
CID 116671883
4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 116670698
4-amino-2-(4-aminopiperidin-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 116672356
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 116668392
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 116667593

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide (CID 116672055) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is C=CCN(C)C(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
The InChIKey is NYCYLBKNFDJRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-3-5-16(2)11(18)9-10(14)15-12(19-9)17-6-4-8(13)7-17/h3,8H,1,4-7,13-14H2,2H3.
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 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-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116672055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).