N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide

C14H19N5OS — CID 3062251

IUPACN-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide
SMILESCCN(C(=O)CCCSc1nnnn1C)c1ccccc1
InChIInChI=1S/C14H19N5OS/c1-3-19(12-8-5-4-6-9-12)13(20)10-7-11-21-14-15-16-17-18(14)2/h4-6,8-9H,3,7,10-11H2,1-2H3
InChIKeyGWAWZLIQMUDDLO-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.14
Rot. Bonds7

About N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide

N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide (PubChem CID 3062251) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide.

Molecular Properties

Compound NameN-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide
PubChem CID3062251
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide
SMILESCCN(C(=O)CCCSc1nnnn1C)c1ccccc1
InChIInChI=1S/C14H19N5OS/c1-3-19(12-8-5-4-6-9-12)13(20)10-7-11-21-14-15-16-17-18(14)2/h4-6,8-9H,3,7,10-11H2,1-2H3
InChIKeyGWAWZLIQMUDDLO-UHFFFAOYSA-N
XLogP2.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cambridge id 6954776
CID 716699
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 855256
1-(2,3-Dihydroindol-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 861216
N-(2-Fluoro-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452354
1-[2-(1-Phenyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-2-one
CID 2555772
2-[(1-ethyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-(4-phenylpiperazino)-1-ethanone
CID 2810020
3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 9619306
2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 805201
N-(4-Fluoro-phenyl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644910
N-{3-[2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 645548
N-(3-Acetylamino-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647370
N-{4-[2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 647739

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide?
The IUPAC name of N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide (CID 3062251) is N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide.
What is the SMILES notation for N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide?
The canonical SMILES for N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide is CCN(C(=O)CCCSc1nnnn1C)c1ccccc1.
What is the InChIKey of N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide?
The InChIKey is GWAWZLIQMUDDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-19(12-8-5-4-6-9-12)13(20)10-7-11-21-14-15-16-17-18(14)2/h4-6,8-9H,3,7,10-11H2,1-2H3.
What are the key properties of N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide?
N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide has a molecular weight of 305.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-phenylbutanamide is sourced from PubChem (CID 3062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).