N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C19H19ClN6O2S — CID 2193358

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H19ClN6O2S/c20-16-12-14(6-7-17(16)25-8-10-28-11-9-25)21-18(27)13-29-19-22-23-24-26(19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,27)
InChIKeyRNCYTLUPBGBJDM-UHFFFAOYSA-N
MW430.92 g/mol
LogP2.88
Rot. Bonds6

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2193358) has the molecular formula C19H19ClN6O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2193358
Molecular FormulaC19H19ClN6O2S
Molecular Weight430.92 g/mol
Exact Mass430.10
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H19ClN6O2S/c20-16-12-14(6-7-17(16)25-8-10-28-11-9-25)21-18(27)13-29-19-22-23-24-26(19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,27)
InChIKeyRNCYTLUPBGBJDM-UHFFFAOYSA-N
XLogP2.88
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2193358) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RNCYTLUPBGBJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2S/c20-16-12-14(6-7-17(16)25-8-10-28-11-9-25)21-18(27)13-29-19-22-23-24-26(19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,21,27).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 430.92 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2193358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).