N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

C21H29N5O2S2 — CID 92870271

IUPACN-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(SCC(=O)NCCCN3CCCC[C@H]3C)s2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-15-7-9-17(10-8-15)23-19(28)20-24-25-21(30-20)29-14-18(27)22-11-5-13-26-12-4-3-6-16(26)2/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,27)(H,23,28)/t16-/m1/s1
InChIKeyCUHLBDUCGJJRTD-MRXNPFEDSA-N
MW447.63 g/mol
LogP3.57
Rot. Bonds9

About N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92870271) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID92870271
Molecular FormulaC21H29N5O2S2
Molecular Weight447.63 g/mol
Exact Mass447.18
IUPAC NameN-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(SCC(=O)NCCCN3CCCC[C@H]3C)s2)cc1
InChIInChI=1S/C21H29N5O2S2/c1-15-7-9-17(10-8-15)23-19(28)20-24-25-21(30-20)29-14-18(27)22-11-5-13-26-12-4-3-6-16(26)2/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,27)(H,23,28)/t16-/m1/s1
InChIKeyCUHLBDUCGJJRTD-MRXNPFEDSA-N
XLogP3.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-5-[4-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871614
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327870
5-ethyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870226
N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327751
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
2-N-(4-fluorophenyl)-5-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 92875795
5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327925
2-[1-(4-methylbenzoyl)piperidin-4-yl]-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]acetamide
CID 92866855
2-[1-(4-methylbenzoyl)piperidin-4-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 46295060
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
5-(methylamino)-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80617943
5-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50783518

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide (CID 92870271) is N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(SCC(=O)NCCCN3CCCC[C@H]3C)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CUHLBDUCGJJRTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-15-7-9-17(10-8-15)23-19(28)20-24-25-21(30-20)29-14-18(27)22-11-5-13-26-12-4-3-6-16(26)2/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,27)(H,23,28)/t16-/m1/s1.
What are the key properties of N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92870271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).