N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide

C17H22N6O2S — CID 645548

IUPACN-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C17H22N6O2S/c1-2-15(24)18-12-6-5-7-13(10-12)19-16(25)11-26-17-20-21-22-23(17)14-8-3-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,24)(H,19,25)
InChIKeyAPIPQMUDDPTEDC-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.87
Rot. Bonds7

About N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide

N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 645548) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
PubChem CID645548
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC NameN-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1
InChIInChI=1S/C17H22N6O2S/c1-2-15(24)18-12-6-5-7-13(10-12)19-16(25)11-26-17-20-21-22-23(17)14-8-3-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,24)(H,19,25)
InChIKeyAPIPQMUDDPTEDC-UHFFFAOYSA-N
XLogP2.87
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide (CID 645548) is N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1.
What is the InChIKey of N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is APIPQMUDDPTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-2-15(24)18-12-6-5-7-13(10-12)19-16(25)11-26-17-20-21-22-23(17)14-8-3-4-9-14/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,18,24)(H,19,25).
What are the key properties of N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide?
N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 374.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 645548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).