[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone

C21H30N6O3 — CID 163340127

IUPAC[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCCCC2c2nncn2CC2CC2)c1CN1CCOCC1
InChIInChI=1S/C21H30N6O3/c1-15-17(13-25-8-10-29-11-9-25)19(24-30-15)21(28)27-7-3-2-4-18(27)20-23-22-14-26(20)12-16-5-6-16/h14,16,18H,2-13H2,1H3
InChIKeyATUFGUNGARCAFZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.18
Rot. Bonds6

About [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 163340127) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
PubChem CID163340127
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCCCC2c2nncn2CC2CC2)c1CN1CCOCC1
InChIInChI=1S/C21H30N6O3/c1-15-17(13-25-8-10-29-11-9-25)19(24-30-15)21(28)27-7-3-2-4-18(27)20-23-22-14-26(20)12-16-5-6-16/h14,16,18H,2-13H2,1H3
InChIKeyATUFGUNGARCAFZ-UHFFFAOYSA-N
XLogP2.18
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone (CID 163340127) is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CCCCC2c2nncn2CC2CC2)c1CN1CCOCC1.
What is the InChIKey of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is ATUFGUNGARCAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-15-17(13-25-8-10-29-11-9-25)19(24-30-15)21(28)27-7-3-2-4-18(27)20-23-22-14-26(20)12-16-5-6-16/h14,16,18H,2-13H2,1H3.
What are the key properties of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone?
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 163340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).