N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide

C23H27N9O4 — CID 118114714

IUPACN-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](NC(=O)N3CCOCC3)C2)nc1Nc1ccc(-c2ncco2)cc1
InChIInChI=1S/C23H27N9O4/c24-19(33)18-20(26-16-5-3-15(4-6-16)21-25-7-11-36-21)28-22(30-29-18)32-8-1-2-17(14-32)27-23(34)31-9-12-35-13-10-31/h3-7,11,17H,1-2,8-10,12-14H2,(H2,24,33)(H,27,34)(H,26,28,30)/t17-/m1/s1
InChIKeyKCVDFJXFRJSPPM-QGZVFWFLSA-N
MW493.53 g/mol
LogP1.38
Rot. Bonds6

About N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide

N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide (PubChem CID 118114714) has the molecular formula C23H27N9O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide
PubChem CID118114714
Molecular FormulaC23H27N9O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC NameN-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](NC(=O)N3CCOCC3)C2)nc1Nc1ccc(-c2ncco2)cc1
InChIInChI=1S/C23H27N9O4/c24-19(33)18-20(26-16-5-3-15(4-6-16)21-25-7-11-36-21)28-22(30-29-18)32-8-1-2-17(14-32)27-23(34)31-9-12-35-13-10-31/h3-7,11,17H,1-2,8-10,12-14H2,(H2,24,33)(H,27,34)(H,26,28,30)/t17-/m1/s1
InChIKeyKCVDFJXFRJSPPM-QGZVFWFLSA-N
XLogP1.38
TPSA164.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide (CID 118114714) is N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](NC(=O)N3CCOCC3)C2)nc1Nc1ccc(-c2ncco2)cc1.
What is the InChIKey of N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide?
The InChIKey is KCVDFJXFRJSPPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N9O4/c24-19(33)18-20(26-16-5-3-15(4-6-16)21-25-7-11-36-21)28-22(30-29-18)32-8-1-2-17(14-32)27-23(34)31-9-12-35-13-10-31/h3-7,11,17H,1-2,8-10,12-14H2,(H2,24,33)(H,27,34)(H,26,28,30)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide?
N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-carbamoyl-5-[4-(1,3-oxazol-2-yl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 118114714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).