N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C22H27N5O2S2 — CID 42741449

IUPACN-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESO=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)NCCN1CCOCC1
InChIInChI=1S/C22H27N5O2S2/c28-20(23-10-11-26-12-14-29-15-13-26)9-5-17-31-22-25-24-21(19-8-4-16-30-19)27(22)18-6-2-1-3-7-18/h1-4,6-8,16H,5,9-15,17H2,(H,23,28)
InChIKeyRPWVEJKAHSKPCE-UHFFFAOYSA-N
MW457.63 g/mol
LogP3.32
Rot. Bonds10

About N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 42741449) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID42741449
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESO=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)NCCN1CCOCC1
InChIInChI=1S/C22H27N5O2S2/c28-20(23-10-11-26-12-14-29-15-13-26)9-5-17-31-22-25-24-21(19-8-4-16-30-19)27(22)18-6-2-1-3-7-18/h1-4,6-8,16H,5,9-15,17H2,(H,23,28)
InChIKeyRPWVEJKAHSKPCE-UHFFFAOYSA-N
XLogP3.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741460
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
N-cyclopropyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741458
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 42741883
N-(1-phenylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741437
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 42741736
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
CID 42734352
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42741909
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 43006876
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4573167
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 42741449) is N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is O=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is RPWVEJKAHSKPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c28-20(23-10-11-26-12-14-29-15-13-26)9-5-17-31-22-25-24-21(19-8-4-16-30-19)27(22)18-6-2-1-3-7-18/h1-4,6-8,16H,5,9-15,17H2,(H,23,28).
What are the key properties of N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 457.63 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 42741449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).