2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide

C12H18N6OS — CID 95759701

IUPAC2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cnn([C@H](C)[C@H](C)NCC(=O)Nc2nncs2)c1
InChIInChI=1S/C12H18N6OS/c1-8-4-15-18(6-8)10(3)9(2)13-5-11(19)16-12-17-14-7-20-12/h4,6-7,9-10,13H,5H2,1-3H3,(H,16,17,19)/t9-,10+/m0/s1
InChIKeyUMDJOLRFTPAFJC-VHSXEESVSA-N
MW294.38 g/mol
LogP1.22
Rot. Bonds6

About 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 95759701) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID95759701
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1cnn([C@H](C)[C@H](C)NCC(=O)Nc2nncs2)c1
InChIInChI=1S/C12H18N6OS/c1-8-4-15-18(6-8)10(3)9(2)13-5-11(19)16-12-17-14-7-20-12/h4,6-7,9-10,13H,5H2,1-3H3,(H,16,17,19)/t9-,10+/m0/s1
InChIKeyUMDJOLRFTPAFJC-VHSXEESVSA-N
XLogP1.22
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(2-propylpyrazol-3-yl)acetamide
CID 98158163
N-[4-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95979431
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]acetamide
CID 95613963
N-[(R)-cyclopropyl(phenyl)methyl]-2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]acetamide
CID 95759677
N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 95759748
4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
CID 95287606
4-methyl-N-(1,3,4-thiadiazol-2-yl)pentanamide
CID 44791054
2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 94471434
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
CID 95304965
2-(tert-butylamino)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47277389
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990
2-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 3580525

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 95759701) is 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide is Cc1cnn([C@H](C)[C@H](C)NCC(=O)Nc2nncs2)c1.
What is the InChIKey of 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is UMDJOLRFTPAFJC-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-8-4-15-18(6-8)10(3)9(2)13-5-11(19)16-12-17-14-7-20-12/h4,6-7,9-10,13H,5H2,1-3H3,(H,16,17,19)/t9-,10+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 95759701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).