2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

C17H24N8S — CID 97204648

IUPAC2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)s1
InChIInChI=1S/C17H24N8S/c1-12(2)16-21-22-17(26-16)25-7-4-5-13(9-25)15-20-19-14(23(15)3)10-24-8-6-18-11-24/h6,8,11-13H,4-5,7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyYNXBJQQPYPWGQM-ZDUSSCGKSA-N
MW372.50 g/mol
LogP2.42
Rot. Bonds5

About 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 97204648) has the molecular formula C17H24N8S and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID97204648
Molecular FormulaC17H24N8S
Molecular Weight372.50 g/mol
Exact Mass372.18
IUPAC Name2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)s1
InChIInChI=1S/C17H24N8S/c1-12(2)16-21-22-17(26-16)25-7-4-5-13(9-25)15-20-19-14(23(15)3)10-24-8-6-18-11-24/h6,8,11-13H,4-5,7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyYNXBJQQPYPWGQM-ZDUSSCGKSA-N
XLogP2.42
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole with MolForge

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Related Compounds

(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
CID 97204162
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
5-ethyl-4-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,6-dimethylpyrimidine
CID 72910470
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 72889117
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 72898274
2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-methyl-1,3-benzoxazole
CID 97198269
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97201816

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 97204648) is 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)s1.
What is the InChIKey of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is YNXBJQQPYPWGQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N8S/c1-12(2)16-21-22-17(26-16)25-7-4-5-13(9-25)15-20-19-14(23(15)3)10-24-8-6-18-11-24/h6,8,11-13H,4-5,7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 372.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 97204648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).