(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H23ClN4O2S — CID 120631353

IUPAC(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1cccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)c1.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-11-8-13(6-7-18-11)16(22)19-17-21-20-15(24-17)10-12-4-3-5-14(9-12)23-2;/h3-5,9,11,13,18H,6-8,10H2,1-2H3,(H,19,21,22);1H/t11-,13-;/m0./s1
InChIKeyWJYRKUHMCTXYMX-JZKFLRDJSA-N
MW382.92 g/mol
LogP2.89
Rot. Bonds5

About (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120631353) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120631353
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCOc1cccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)c1.Cl
InChIInChI=1S/C17H22N4O2S.ClH/c1-11-8-13(6-7-18-11)16(22)19-17-21-20-15(24-17)10-12-4-3-5-14(9-12)23-2;/h3-5,9,11,13,18H,6-8,10H2,1-2H3,(H,19,21,22);1H/t11-,13-;/m0./s1
InChIKeyWJYRKUHMCTXYMX-JZKFLRDJSA-N
XLogP2.89
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631372
N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dimethyloxolane-2-carboxamide
CID 119040368
3-(cyclobutanecarbonylamino)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
CID 154754274
4-(methoxymethyl)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 120631356
2-amino-3-methoxy-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 120989341
(2S)-2-amino-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide;hydrochloride
CID 119319877
5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
(2S,4S)-N-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120640767
(2S,4S)-N-[4-(3-methoxyphenoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120624482
2-(3-methoxyphenyl)-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120601993
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
(2S,4S)-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120617172

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120631353) is (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is COc1cccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)c1.Cl.
What is the InChIKey of (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is WJYRKUHMCTXYMX-JZKFLRDJSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/c1-11-8-13(6-7-18-11)16(22)19-17-21-20-15(24-17)10-12-4-3-5-14(9-12)23-2;/h3-5,9,11,13,18H,6-8,10H2,1-2H3,(H,19,21,22);1H/t11-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).