(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide

C20H29N5O4 — CID 157011647

IUPAC(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@@H]1NC(=O)Cc1ccn[nH]1
InChIInChI=1S/C20H29N5O4/c1-3-9-28-18-11-14(20(27)25(2)13-16-7-10-29-24-16)4-5-17(18)22-19(26)12-15-6-8-21-23-15/h6-8,10,14,17-18H,3-5,9,11-13H2,1-2H3,(H,21,23)(H,22,26)/t14-,17-,18-/m0/s1
InChIKeyXDVXPLYJOFZHMI-WBAXXEDZSA-N
MW403.48 g/mol
LogP1.68
Rot. Bonds9

About (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide

(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 157011647) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID157011647
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@@H]1NC(=O)Cc1ccn[nH]1
InChIInChI=1S/C20H29N5O4/c1-3-9-28-18-11-14(20(27)25(2)13-16-7-10-29-24-16)4-5-17(18)22-19(26)12-15-6-8-21-23-15/h6-8,10,14,17-18H,3-5,9,11-13H2,1-2H3,(H,21,23)(H,22,26)/t14-,17-,18-/m0/s1
InChIKeyXDVXPLYJOFZHMI-WBAXXEDZSA-N
XLogP1.68
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide (CID 157011647) is (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide is CCCO[C@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@@H]1NC(=O)Cc1ccn[nH]1.
What is the InChIKey of (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is XDVXPLYJOFZHMI-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-3-9-28-18-11-14(20(27)25(2)13-16-7-10-29-24-16)4-5-17(18)22-19(26)12-15-6-8-21-23-15/h6-8,10,14,17-18H,3-5,9,11-13H2,1-2H3,(H,21,23)(H,22,26)/t14-,17-,18-/m0/s1.
What are the key properties of (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide?
(1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-propoxy-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 157011647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).