(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide

C17H22N4O3S — CID 7412372

IUPAC(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C17H22N4O3S/c1-5-10(2)14(22)18-11(3)15(23)19-17-21-20-16(25-17)12-7-6-8-13(9-12)24-4/h6-11H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t10-,11-/m0/s1
InChIKeyKFPNKRRPZFFLBV-QWRGUYRKSA-N
MW362.46 g/mol
LogP2.70
Rot. Bonds7

About (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide

(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide (PubChem CID 7412372) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
PubChem CID7412372
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1
InChIInChI=1S/C17H22N4O3S/c1-5-10(2)14(22)18-11(3)15(23)19-17-21-20-16(25-17)12-7-6-8-13(9-12)24-4/h6-11H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t10-,11-/m0/s1
InChIKeyKFPNKRRPZFFLBV-QWRGUYRKSA-N
XLogP2.70
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]propanamide
CID 7288486
(2S,3R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 812182
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 42757802
N-[(2R,3R)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7283343
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 4530263
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 7218269
(2R)-2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 7218766
3-methoxy-N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42771811
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(2-phenylmethoxyacetyl)amino]pentanamide
CID 3953615
2-[(2,2-diphenylacetyl)amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42662234

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide (CID 7412372) is (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide is CC[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1.
What is the InChIKey of (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide?
The InChIKey is KFPNKRRPZFFLBV-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-5-10(2)14(22)18-11(3)15(23)19-17-21-20-16(25-17)12-7-6-8-13(9-12)24-4/h6-11H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide?
(2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide has a molecular weight of 362.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 7412372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).