N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide

C16H21N5OS — CID 46983852

IUPACN-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide
SMILESCCN(C/C=C/c1ccccc1)C(=O)CCSc1nnnn1C
InChIInChI=1S/C16H21N5OS/c1-3-21(12-7-10-14-8-5-4-6-9-14)15(22)11-13-23-16-17-18-19-20(16)2/h4-10H,3,11-13H2,1-2H3/b10-7+
InChIKeyKZQRVEUSRRIWJT-JXMROGBWSA-N
MW331.44 g/mol
LogP2.25
Rot. Bonds8

About N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide

N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide (PubChem CID 46983852) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide
PubChem CID46983852
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide
SMILESCCN(C/C=C/c1ccccc1)C(=O)CCSc1nnnn1C
InChIInChI=1S/C16H21N5OS/c1-3-21(12-7-10-14-8-5-4-6-9-14)15(22)11-13-23-16-17-18-19-20(16)2/h4-10H,3,11-13H2,1-2H3/b10-7+
InChIKeyKZQRVEUSRRIWJT-JXMROGBWSA-N
XLogP2.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 2978872
3-(2,4-dioxopyrimidin-1-yl)-N-ethyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50982925
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
N-ethyl-3-(1,2-oxazolidin-2-yl)-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50963327
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
N-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 55910481
N-benzyl-N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
CID 21295275
3-(1-methyltetrazol-5-yl)sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 94645213
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
ethyl 2-(N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]anilino)acetate
CID 8934279
N,N-diethyl-4-phenylbut-3-enamide
CID 71333088

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide?
The IUPAC name of N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide (CID 46983852) is N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide.
What is the SMILES notation for N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide?
The canonical SMILES for N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide is CCN(C/C=C/c1ccccc1)C(=O)CCSc1nnnn1C.
What is the InChIKey of N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide?
The InChIKey is KZQRVEUSRRIWJT-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-21(12-7-10-14-8-5-4-6-9-14)15(22)11-13-23-16-17-18-19-20(16)2/h4-10H,3,11-13H2,1-2H3/b10-7+.
What are the key properties of N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide?
N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide has a molecular weight of 331.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide is sourced from PubChem (CID 46983852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).