(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

C18H25N5O2S — CID 7230459

IUPAC(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(C)=O)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C18H25N5O2S/c1-6-11(2)15(19-12(3)24)16(25)20-18-22-21-17(26-18)13-7-9-14(10-8-13)23(4)5/h7-11,15H,6H2,1-5H3,(H,19,24)(H,20,22,25)/t11-,15+/m0/s1
InChIKeyHLZBKLFPDFMAKU-XHDPSFHLSA-N
MW375.50 g/mol
LogP2.76
Rot. Bonds7

About (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide

(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 7230459) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
PubChem CID7230459
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(C)=O)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C18H25N5O2S/c1-6-11(2)15(19-12(3)24)16(25)20-18-22-21-17(26-18)13-7-9-14(10-8-13)23(4)5/h7-11,15H,6H2,1-5H3,(H,19,24)(H,20,22,25)/t11-,15+/m0/s1
InChIKeyHLZBKLFPDFMAKU-XHDPSFHLSA-N
XLogP2.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 42762893
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoylamino)-3-methylpentanamide
CID 42762915
ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 3303989
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-ethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 3373022
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
N-[(2R,3S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7373852
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
2-ethyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 3429182
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 4297338

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The IUPAC name of (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 7230459) is (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](NC(C)=O)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1.
What is the InChIKey of (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The InChIKey is HLZBKLFPDFMAKU-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-6-11(2)15(19-12(3)24)16(25)20-18-22-21-17(26-18)13-7-9-14(10-8-13)23(4)5/h7-11,15H,6H2,1-5H3,(H,19,24)(H,20,22,25)/t11-,15+/m0/s1.
What are the key properties of (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 375.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 7230459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).