N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C19H27N5O2S2 — CID 96522107

IUPACN-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCN(CC[S@@](C)=O)CC3)s2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-15-3-5-16(6-4-15)13-20-18(25)19-22-21-17(27-19)14-24-9-7-23(8-10-24)11-12-28(2)26/h3-6H,7-14H2,1-2H3,(H,20,25)/t28-/m1/s1
InChIKeyCMSAAEGLVCEHRW-MUUNZHRXSA-N
MW421.59 g/mol
LogP1.27
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 96522107) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID96522107
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC NameN-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCN(CC[S@@](C)=O)CC3)s2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-15-3-5-16(6-4-15)13-20-18(25)19-22-21-17(27-19)14-24-9-7-23(8-10-24)11-12-28(2)26/h3-6H,7-14H2,1-2H3,(H,20,25)/t28-/m1/s1
InChIKeyCMSAAEGLVCEHRW-MUUNZHRXSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37224819
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944626
N-[(4-fluorophenyl)methyl]-5-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34191557
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997250
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 51126057
5-[[4-(3,4-difluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55598525
5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30871693
5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30823751
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 96522107) is N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN3CCN(CC[S@@](C)=O)CC3)s2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CMSAAEGLVCEHRW-MUUNZHRXSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-15-3-5-16(6-4-15)13-20-18(25)19-22-21-17(27-19)14-24-9-7-23(8-10-24)11-12-28(2)26/h3-6H,7-14H2,1-2H3,(H,20,25)/t28-/m1/s1.
What are the key properties of N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 96522107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).