N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

C15H25N3O4S — CID 174472078

IUPACN-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C15H25N3O4S/c1-11(2)7-8-16-15(20)13-5-3-12(4-6-13)9-18-10-14(19)17-23(18,21)22/h3-6,11,14,17,19,21-22H,7-10H2,1-2H3,(H,16,20)
InChIKeyVQAJGHYLVXPGNQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.77
Rot. Bonds6

About N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (PubChem CID 174472078) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
PubChem CID174472078
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC NameN-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C15H25N3O4S/c1-11(2)7-8-16-15(20)13-5-3-12(4-6-13)9-18-10-14(19)17-23(18,21)22/h3-6,11,14,17,19,21-22H,7-10H2,1-2H3,(H,16,20)
InChIKeyVQAJGHYLVXPGNQ-UHFFFAOYSA-N
XLogP1.77
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid
CID 69321702
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 51195030
1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol
CID 174472089
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 53135581
4-iodo-N-(3-methylbutyl)benzamide
CID 2232834
N-(3-hydroxybutyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 111429261
N-(3-methylbutyl)-1H-pyrrole-3-carboxamide
CID 110691119
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
4-fluoro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 17426344
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
4-hydroxy-N-(3-hydroxybutyl)benzamide
CID 64912837
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 53049943

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (CID 174472078) is N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is CC(C)CCNC(=O)c1ccc(CN2CC(O)NS2(O)O)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The InChIKey is VQAJGHYLVXPGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-11(2)7-8-16-15(20)13-5-3-12(4-6-13)9-18-10-14(19)17-23(18,21)22/h3-6,11,14,17,19,21-22H,7-10H2,1-2H3,(H,16,20).
What are the key properties of N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide has a molecular weight of 343.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 174472078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).