N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide

C20H28N4OS2 — CID 40623501

IUPACN-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C20H28N4OS2/c1-15(2)24(13-16-9-5-3-6-10-16)18(25)14-26-20-23-22-19(27-20)21-17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3,(H,21,22)
InChIKeyRTPPTDBCXMUSIN-UHFFFAOYSA-N
MW404.61 g/mol
LogP4.81
Rot. Bonds8

About N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide

N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 40623501) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID40623501
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC NameN-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccccc1)C(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C20H28N4OS2/c1-15(2)24(13-16-9-5-3-6-10-16)18(25)14-26-20-23-22-19(27-20)21-17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3,(H,21,22)
InChIKeyRTPPTDBCXMUSIN-UHFFFAOYSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18194116
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 37135714
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 40791826
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 132984702
N-benzyl-N-tert-butyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501628
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8674447
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8633060
(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
CID 54680624
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485778
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2417720
N-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]furan-2-carboxamide
CID 17460426

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide (CID 40623501) is N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)N(Cc1ccccc1)C(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is RTPPTDBCXMUSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-15(2)24(13-16-9-5-3-6-10-16)18(25)14-26-20-23-22-19(27-20)21-17-11-7-4-8-12-17/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3,(H,21,22).
What are the key properties of N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide?
N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 404.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40623501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).