(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide

C20H33N3O4 — CID 157018202

IUPAC(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@H]1NC1CCOCC1
InChIInChI=1S/C20H33N3O4/c1-3-9-26-19-13-15(20(24)23(2)14-17-8-12-27-22-17)4-5-18(19)21-16-6-10-25-11-7-16/h8,12,15-16,18-19,21H,3-7,9-11,13-14H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyXVOOIPVDQGSNIE-KFKAGJAMSA-N
MW379.50 g/mol
LogP2.37
Rot. Bonds8

About (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide (PubChem CID 157018202) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide
PubChem CID157018202
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@H]1NC1CCOCC1
InChIInChI=1S/C20H33N3O4/c1-3-9-26-19-13-15(20(24)23(2)14-17-8-12-27-22-17)4-5-18(19)21-16-6-10-25-11-7-16/h8,12,15-16,18-19,21H,3-7,9-11,13-14H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyXVOOIPVDQGSNIE-KFKAGJAMSA-N
XLogP2.37
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide (CID 157018202) is (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)N(C)Cc2ccon2)CC[C@H]1NC1CCOCC1.
What is the InChIKey of (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide?
The InChIKey is XVOOIPVDQGSNIE-KFKAGJAMSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-3-9-26-19-13-15(20(24)23(2)14-17-8-12-27-22-17)4-5-18(19)21-16-6-10-25-11-7-16/h8,12,15-16,18-19,21H,3-7,9-11,13-14H2,1-2H3/t15-,18+,19+/m0/s1.
What are the key properties of (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-methyl-4-(oxan-4-ylamino)-N-(1,2-oxazol-3-ylmethyl)-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 157018202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).