4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide

C12H22N4O4S — CID 107855762

IUPAC4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
SMILESCC(C)CNc1nc(N)c(C(=O)NC(CO)(CO)CO)s1
InChIInChI=1S/C12H22N4O4S/c1-7(2)3-14-11-15-9(13)8(21-11)10(20)16-12(4-17,5-18)6-19/h7,17-19H,3-6,13H2,1-2H3,(H,14,15)(H,16,20)
InChIKeyYOYKKYLIADCSQD-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.76
Rot. Bonds8

About 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide

4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide (PubChem CID 107855762) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
PubChem CID107855762
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
SMILESCC(C)CNc1nc(N)c(C(=O)NC(CO)(CO)CO)s1
InChIInChI=1S/C12H22N4O4S/c1-7(2)3-14-11-15-9(13)8(21-11)10(20)16-12(4-17,5-18)6-19/h7,17-19H,3-6,13H2,1-2H3,(H,14,15)(H,16,20)
InChIKeyYOYKKYLIADCSQD-UHFFFAOYSA-N
XLogP-0.76
TPSA140.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-N-(4-hydroxy-2-methylbutan-2-yl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116673706
4-amino-2-(ethylamino)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 107868763
4-amino-N-cyclopentyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667691
4-amino-N-[2-(dimethylamino)-2-methylpropyl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116664589
4-amino-N-cyclopropyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667655
4-amino-N-(cyclopentylmethyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116669781
4-amino-2-(ethylamino)-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 116667670
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116672484
4-amino-2-(2-methylpropylamino)-N-(3-methylsulfonylpropyl)-1,3-thiazole-5-carboxamide
CID 116664659
4-amino-N-(4-chlorophenyl)-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116668462
4-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116665523
4-amino-2-(2-methylpropylamino)-N-(3-sulfamoylpropyl)-1,3-thiazole-5-carboxamide
CID 116664857

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide (CID 107855762) is 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide is CC(C)CNc1nc(N)c(C(=O)NC(CO)(CO)CO)s1.
What is the InChIKey of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is YOYKKYLIADCSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-7(2)3-14-11-15-9(13)8(21-11)10(20)16-12(4-17,5-18)6-19/h7,17-19H,3-6,13H2,1-2H3,(H,14,15)(H,16,20).
What are the key properties of 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide?
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 318.40 g/mol, XLogP of -0.76, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 107855762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).