N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide

C16H17N3O2S4 — CID 39025643

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C3SCCS3)cc2)sc1SCC(N)=O
InChIInChI=1S/C16H17N3O2S4/c1-9-14(24-8-12(17)20)25-16(18-9)19-13(21)10-2-4-11(5-3-10)15-22-6-7-23-15/h2-5,15H,6-8H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyNSBLYCRQQBWWTL-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.76
Rot. Bonds6

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 39025643) has the molecular formula C16H17N3O2S4 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID39025643
Molecular FormulaC16H17N3O2S4
Molecular Weight411.60 g/mol
Exact Mass411.02
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C3SCCS3)cc2)sc1SCC(N)=O
InChIInChI=1S/C16H17N3O2S4/c1-9-14(24-8-12(17)20)25-16(18-9)19-13(21)10-2-4-11(5-3-10)15-22-6-7-23-15/h2-5,15H,6-8H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyNSBLYCRQQBWWTL-UHFFFAOYSA-N
XLogP3.76
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 39024026
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 38309039
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 55653409
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 39024284
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 38585979
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 38308718
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
CID 39025972
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39026198
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide
CID 39023992
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-[(2-chlorophenyl)methoxy]-3-methoxybenzamide
CID 39024155
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-1H-indazole-3-carboxamide
CID 39025508
ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566740

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide (CID 39025643) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide is Cc1nc(NC(=O)c2ccc(C3SCCS3)cc2)sc1SCC(N)=O.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is NSBLYCRQQBWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S4/c1-9-14(24-8-12(17)20)25-16(18-9)19-13(21)10-2-4-11(5-3-10)15-22-6-7-23-15/h2-5,15H,6-8H2,1H3,(H2,17,20)(H,18,19,21).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 411.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 39025643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).