2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide

C18H26N6OS — CID 51123994

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)C(C)Sc1nnnn1C1CC1
InChIInChI=1S/C18H26N6OS/c1-5-23(12-14-6-8-15(9-7-14)22(3)4)17(25)13(2)26-18-19-20-21-24(18)16-10-11-16/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyXOQGIMMBJKMILE-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.60
Rot. Bonds8

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide (PubChem CID 51123994) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
PubChem CID51123994
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=O)C(C)Sc1nnnn1C1CC1
InChIInChI=1S/C18H26N6OS/c1-5-23(12-14-6-8-15(9-7-14)22(3)4)17(25)13(2)26-18-19-20-21-24(18)16-10-11-16/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyXOQGIMMBJKMILE-UHFFFAOYSA-N
XLogP2.60
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55974029
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 60682717
3-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methylpropanamide
CID 62669455
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54995849
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 26009376
(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 8859379
N-cyclopropyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 39639775
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 55974525
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55974390
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 39642004

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide (CID 51123994) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide is CCN(Cc1ccc(N(C)C)cc1)C(=O)C(C)Sc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
The InChIKey is XOQGIMMBJKMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-5-23(12-14-6-8-15(9-7-14)22(3)4)17(25)13(2)26-18-19-20-21-24(18)16-10-11-16/h6-9,13,16H,5,10-12H2,1-4H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide has a molecular weight of 374.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide is sourced from PubChem (CID 51123994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).