3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid

C12H19N3O2S — CID 79402857

IUPAC3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(C)CN2CCCC2)c1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8(7-15-5-3-4-6-15)13-11-10(12(16)17)9(2)14-18-11/h8,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyYHWHUPDEBCERKS-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.05
Rot. Bonds5

About 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 79402857) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID79402857
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(C)CN2CCCC2)c1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-8(7-15-5-3-4-6-15)13-11-10(12(16)17)9(2)14-18-11/h8,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyYHWHUPDEBCERKS-UHFFFAOYSA-N
XLogP2.05
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 79371431
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
3-methyl-5-(pyrrolidin-1-ylsulfonylamino)-1,2-thiazole-4-carboxylic acid
CID 60869216
4-methylsulfanyl-5-N-(1-pyrrolidin-1-ylpropan-2-yl)-1,2-thiazole-3,5-diamine
CID 103359986
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656
4-ethylsulfonyl-5-N-(1-piperidin-1-ylpropan-2-yl)-1,2-thiazole-3,5-diamine
CID 103360047
4-phenyl-5-N-(1-pyrrolidin-1-ylpropan-2-yl)-1,2-thiazole-3,5-diamine
CID 103379011
5-N-(1-piperidin-1-ylpropan-2-yl)-4-propan-2-yloxy-1,2-thiazole-3,5-diamine
CID 103360050
5-(1-methoxybutan-2-ylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79403018
methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103380113
2-(1-piperidin-1-ylpropan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80571509
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid (CID 79402857) is 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(C)CN2CCCC2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is YHWHUPDEBCERKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(7-15-5-3-4-6-15)13-11-10(12(16)17)9(2)14-18-11/h8,13H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1-pyrrolidin-1-ylpropan-2-ylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).