N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide

C18H17N5O3S — CID 2810542

IUPACN-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnn(-c3cccc(NC(C)=O)c3)n2)cc1
InChIInChI=1S/C18H17N5O3S/c1-12(24)19-14-4-3-5-15(10-14)23-21-18(20-22-23)27-11-17(25)13-6-8-16(26-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyYVBMAUVXVRVYRT-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.60
Rot. Bonds7

About N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide

N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide (PubChem CID 2810542) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide
PubChem CID2810542
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)CSc2nnn(-c3cccc(NC(C)=O)c3)n2)cc1
InChIInChI=1S/C18H17N5O3S/c1-12(24)19-14-4-3-5-15(10-14)23-21-18(20-22-23)27-11-17(25)13-6-8-16(26-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,24)
InChIKeyYVBMAUVXVRVYRT-UHFFFAOYSA-N
XLogP2.60
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide (CID 2810542) is N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide is COc1ccc(C(=O)CSc2nnn(-c3cccc(NC(C)=O)c3)n2)cc1.
What is the InChIKey of N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide?
The InChIKey is YVBMAUVXVRVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12(24)19-14-4-3-5-15(10-14)23-21-18(20-22-23)27-11-17(25)13-6-8-16(26-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,24).
What are the key properties of N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide?
N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 2810542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).