N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C21H28N4O2S3 — CID 16564964

IUPACN-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H28N4O2S3/c26-18(15-29-19-23-25(20(28)30-19)17-7-3-1-4-8-17)22-16-21(9-5-2-6-10-21)24-11-13-27-14-12-24/h1,3-4,7-8H,2,5-6,9-16H2,(H,22,26)
InChIKeyHWSGVIBHTDIHDD-UHFFFAOYSA-N
MW464.68 g/mol
LogP3.91
Rot. Bonds7

About N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 16564964) has the molecular formula C21H28N4O2S3 and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID16564964
Molecular FormulaC21H28N4O2S3
Molecular Weight464.68 g/mol
Exact Mass464.14
IUPAC NameN-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C21H28N4O2S3/c26-18(15-29-19-23-25(20(28)30-19)17-7-3-1-4-8-17)22-16-21(9-5-2-6-10-21)24-11-13-27-14-12-24/h1,3-4,7-8H,2,5-6,9-16H2,(H,22,26)
InChIKeyHWSGVIBHTDIHDD-UHFFFAOYSA-N
XLogP3.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2448291
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-phenylpropanamide
CID 18150652
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 55479308
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43032858
2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 8641191
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34254499
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55332413
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 16591414
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135926182
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 37137258
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-phenylbutanoate
CID 55475345
2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 4803583

Frequently Asked Questions

What is the IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 16564964) is N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is HWSGVIBHTDIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S3/c26-18(15-29-19-23-25(20(28)30-19)17-7-3-1-4-8-17)22-16-21(9-5-2-6-10-21)24-11-13-27-14-12-24/h1,3-4,7-8H,2,5-6,9-16H2,(H,22,26).
What are the key properties of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 464.68 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 16564964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).