(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

C25H32N4O4S2 — CID 93100855

IUPAC(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H32N4O4S2/c1-7-16(2)21(29-35(31,32)20-14-10-18(11-15-20)25(3,4)5)22(30)26-24-28-27-23(34-24)17-8-12-19(33-6)13-9-17/h8-16,21,29H,7H2,1-6H3,(H,26,28,30)/t16-,21-/m0/s1
InChIKeyGNHRLNNYWVVMNI-KKSFZXQISA-N
MW516.69 g/mol
LogP4.84
Rot. Bonds9

About (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 93100855) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
PubChem CID93100855
Molecular FormulaC25H32N4O4S2
Molecular Weight516.69 g/mol
Exact Mass516.19
IUPAC Name(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C25H32N4O4S2/c1-7-16(2)21(29-35(31,32)20-14-10-18(11-15-20)25(3,4)5)22(30)26-24-28-27-23(34-24)17-8-12-19(33-6)13-9-17/h8-16,21,29H,7H2,1-6H3,(H,26,28,30)/t16-,21-/m0/s1
InChIKeyGNHRLNNYWVVMNI-KKSFZXQISA-N
XLogP4.84
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 5243301
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 4564914
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 5084034
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
N-[(2S,3R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 98396041
(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 93100855) is (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The InChIKey is GNHRLNNYWVVMNI-KKSFZXQISA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-7-16(2)21(29-35(31,32)20-14-10-18(11-15-20)25(3,4)5)22(30)26-24-28-27-23(34-24)17-8-12-19(33-6)13-9-17/h8-16,21,29H,7H2,1-6H3,(H,26,28,30)/t16-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
(2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 516.69 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 93100855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).