2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole

C17H18ClN5S — CID 133493700

IUPAC2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(c4ccn[nH]4)CC3)s2)cc1
InChIInChI=1S/C17H18ClN5S/c18-14-3-1-12(2-4-14)11-16-21-22-17(24-16)23-9-6-13(7-10-23)15-5-8-19-20-15/h1-5,8,13H,6-7,9-11H2,(H,19,20)
InChIKeyQRIWRFWMGQZYRO-UHFFFAOYSA-N
MW359.89 g/mol
LogP3.89
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole

2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133493700) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133493700
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(c4ccn[nH]4)CC3)s2)cc1
InChIInChI=1S/C17H18ClN5S/c18-14-3-1-12(2-4-14)11-16-21-22-17(24-16)23-9-6-13(7-10-23)15-5-8-19-20-15/h1-5,8,13H,6-7,9-11H2,(H,19,20)
InChIKeyQRIWRFWMGQZYRO-UHFFFAOYSA-N
XLogP3.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133493703
2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133494277
2-[(4-chlorophenyl)methyl]-5-(3-pyridin-3-yloxypyrrolidin-1-yl)-1,3,4-thiadiazole
CID 133494666
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 133494955
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861
1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 133495099
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106561

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole (CID 133493700) is 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole is Clc1ccc(Cc2nnc(N3CCC(c4ccn[nH]4)CC3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is QRIWRFWMGQZYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c18-14-3-1-12(2-4-14)11-16-21-22-17(24-16)23-9-6-13(7-10-23)15-5-8-19-20-15/h1-5,8,13H,6-7,9-11H2,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 359.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133493700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).