N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide

C19H19N5O3S — CID 55571400

IUPACN-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)C(C)Sc2nnnn2-c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H19N5O3S/c1-12(18(26)14-7-9-17(27-3)10-8-14)28-19-21-22-23-24(19)16-6-4-5-15(11-16)20-13(2)25/h4-12H,1-3H3,(H,20,25)
InChIKeyIYEIRNLYWTYCDN-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.99
Rot. Bonds7

About N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide

N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide (PubChem CID 55571400) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
PubChem CID55571400
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
SMILESCOc1ccc(C(=O)C(C)Sc2nnnn2-c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H19N5O3S/c1-12(18(26)14-7-9-17(27-3)10-8-14)28-19-21-22-23-24(19)16-6-4-5-15(11-16)20-13(2)25/h4-12H,1-3H3,(H,20,25)
InChIKeyIYEIRNLYWTYCDN-UHFFFAOYSA-N
XLogP2.99
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide (CID 55571400) is N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide is COc1ccc(C(=O)C(C)Sc2nnnn2-c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
The InChIKey is IYEIRNLYWTYCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12(18(26)14-7-9-17(27-3)10-8-14)28-19-21-22-23-24(19)16-6-4-5-15(11-16)20-13(2)25/h4-12H,1-3H3,(H,20,25).
What are the key properties of N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 55571400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).