N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

C18H26N6O2S — CID 3195200

IUPACN-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H26N6O2S/c1-6-16(25)19-14-8-7-9-15(10-14)24-18(20-21-22-24)27-11-17(26)23(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,19,25)
InChIKeyUKTQBVZUQDVRLH-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.75
Rot. Bonds8

About N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (PubChem CID 3195200) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
PubChem CID3195200
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC NameN-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H26N6O2S/c1-6-16(25)19-14-8-7-9-15(10-14)24-18(20-21-22-24)27-11-17(26)23(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,19,25)
InChIKeyUKTQBVZUQDVRLH-UHFFFAOYSA-N
XLogP2.75
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The IUPAC name of N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (CID 3195200) is N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The InChIKey is UKTQBVZUQDVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-6-16(25)19-14-8-7-9-15(10-14)24-18(20-21-22-24)27-11-17(26)23(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3,(H,19,25).
What are the key properties of N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide has a molecular weight of 390.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 3195200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).