N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

C23H29N5O4 — CID 87053719

IUPACN-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1
InChIInChI=1S/C23H29N5O4/c1-31-18-6-4-16(5-7-18)20-13-28-19(14-32-20)21(25-26-28)23(30)27-10-8-17(9-11-27)22(29)24-12-15-2-3-15/h4-7,15,17,20H,2-3,8-14H2,1H3,(H,24,29)
InChIKeyJXULPADKTGPEPS-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.94
Rot. Bonds6

About N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide

N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 87053719) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
PubChem CID87053719
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC NameN-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1
InChIInChI=1S/C23H29N5O4/c1-31-18-6-4-16(5-7-18)20-13-28-19(14-32-20)21(25-26-28)23(30)27-10-8-17(9-11-27)22(29)24-12-15-2-3-15/h4-7,15,17,20H,2-3,8-14H2,1H3,(H,24,29)
InChIKeyJXULPADKTGPEPS-UHFFFAOYSA-N
XLogP1.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide (CID 87053719) is N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide is COc1ccc(C2Cn3nnc(C(=O)N4CCC(C(=O)NCC5CC5)CC4)c3CO2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is JXULPADKTGPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-31-18-6-4-16(5-7-18)20-13-28-19(14-32-20)21(25-26-28)23(30)27-10-8-17(9-11-27)22(29)24-12-15-2-3-15/h4-7,15,17,20H,2-3,8-14H2,1H3,(H,24,29).
What are the key properties of N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide?
N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 87053719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).