N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide

C17H22N4O2S2 — CID 8927054

IUPACN-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)s1
InChIInChI=1S/C17H22N4O2S2/c1-4-11(3)13(18-14(22)12-9-7-6-8-10-12)15(23)19-16-20-21-17(25-16)24-5-2/h6-11,13H,4-5H2,1-3H3,(H,18,22)(H,19,20,23)/t11-,13-/m0/s1
InChIKeyUTDJYRDDQIVMNK-AAEUAGOBSA-N
MW378.52 g/mol
LogP3.43
Rot. Bonds8

About N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 8927054) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID8927054
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC NameN-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)s1
InChIInChI=1S/C17H22N4O2S2/c1-4-11(3)13(18-14(22)12-9-7-6-8-10-12)15(23)19-16-20-21-17(25-16)24-5-2/h6-11,13H,4-5H2,1-3H3,(H,18,22)(H,19,20,23)/t11-,13-/m0/s1
InChIKeyUTDJYRDDQIVMNK-AAEUAGOBSA-N
XLogP3.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
4-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077
4-tert-butyl-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3993230
N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2701521
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]benzamide
CID 41113076
N-[(2R,3S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]benzamide
CID 41113077
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4018219
(2R)-2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 40880830
2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 17423121
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylpentanamide
CID 8927056

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 8927054) is N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCSc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)CC)s1.
What is the InChIKey of N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is UTDJYRDDQIVMNK-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-4-11(3)13(18-14(22)12-9-7-6-8-10-12)15(23)19-16-20-21-17(25-16)24-5-2/h6-11,13H,4-5H2,1-3H3,(H,18,22)(H,19,20,23)/t11-,13-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 378.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 8927054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).