N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C18H17F2N5O2S — CID 8594484

IUPACN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N5O2S/c1-25-18(22-23-24-25)28-11-15(26)21-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)27-17(19)20/h2-10,16-17H,11H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyXSRZPEMVXNOAFR-INIZCTEOSA-N
MW405.43 g/mol
LogP2.81
Rot. Bonds8

About N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8594484) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8594484
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC NameN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N5O2S/c1-25-18(22-23-24-25)28-11-15(26)21-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)27-17(19)20/h2-10,16-17H,11H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyXSRZPEMVXNOAFR-INIZCTEOSA-N
XLogP2.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8594484) is N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XSRZPEMVXNOAFR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-25-18(22-23-24-25)28-11-15(26)21-16(12-5-3-2-4-6-12)13-7-9-14(10-8-13)27-17(19)20/h2-10,16-17H,11H2,1H3,(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 405.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8594484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).