2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C18H23N5O3S2 — CID 7385297

IUPAC2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1
InChIInChI=1S/C18H23N5O3S2/c1-26-14-9-5-8-13(10-14)19-15(24)11-27-18-23-22-17(28-18)21-16(25)20-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,19,24)(H2,20,21,22,25)
InChIKeyPTZVFSABDNTEPD-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.73
Rot. Bonds7

About 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 7385297) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID7385297
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1
InChIInChI=1S/C18H23N5O3S2/c1-26-14-9-5-8-13(10-14)19-15(24)11-27-18-23-22-17(28-18)21-16(25)20-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,19,24)(H2,20,21,22,25)
InChIKeyPTZVFSABDNTEPD-UHFFFAOYSA-N
XLogP3.73
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(5-{[(3-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)-N-phenylacetamide
CID 1075852
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 1452080
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
1-(3-Methoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea
CID 3457780
N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N'-(3-methoxyphenyl)urea
CID 4295383
1-(3,4-Dimethoxyphenyl)-3-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 4295384
N-(5-((2-((3-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 8483114
N-(4-methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 16032678
N-(3-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 16196285

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 7385297) is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1.
What is the InChIKey of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is PTZVFSABDNTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-26-14-9-5-8-13(10-14)19-15(24)11-27-18-23-22-17(28-18)21-16(25)20-12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,19,24)(H2,20,21,22,25).
What are the key properties of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 7385297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).