[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C13H22N4O2S — CID 102790031

IUPAC[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCCCNc1nc(N)c(C(=O)N2CCC(C)C2CO)s1
InChIInChI=1S/C13H22N4O2S/c1-3-5-15-13-16-11(14)10(20-13)12(19)17-6-4-8(2)9(17)7-18/h8-9,18H,3-7,14H2,1-2H3,(H,15,16)
InChIKeyYDCSMQVJIGNDBL-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.39
Rot. Bonds5

About [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102790031) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102790031
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCCCNc1nc(N)c(C(=O)N2CCC(C)C2CO)s1
InChIInChI=1S/C13H22N4O2S/c1-3-5-15-13-16-11(14)10(20-13)12(19)17-6-4-8(2)9(17)7-18/h8-9,18H,3-7,14H2,1-2H3,(H,15,16)
InChIKeyYDCSMQVJIGNDBL-UHFFFAOYSA-N
XLogP1.39
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102790031) is [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CCCNc1nc(N)c(C(=O)N2CCC(C)C2CO)s1.
What is the InChIKey of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is YDCSMQVJIGNDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-5-15-13-16-11(14)10(20-13)12(19)17-6-4-8(2)9(17)7-18/h8-9,18H,3-7,14H2,1-2H3,(H,15,16).
What are the key properties of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 298.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102790031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).