(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide

C17H29N5O4 — CID 155505918

IUPAC(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2nonc2C)CC[C@H]1NC(=O)NCC
InChIInChI=1S/C17H29N5O4/c1-4-8-25-15-9-12(6-7-13(15)20-17(24)18-5-2)16(23)19-10-14-11(3)21-26-22-14/h12-13,15H,4-10H2,1-3H3,(H,19,23)(H2,18,20,24)/t12-,13+,15+/m0/s1
InChIKeyOFSDKALENYVACR-GZBFAFLISA-N
MW367.45 g/mol
LogP1.28
Rot. Bonds8

About (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide (PubChem CID 155505918) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide
PubChem CID155505918
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2nonc2C)CC[C@H]1NC(=O)NCC
InChIInChI=1S/C17H29N5O4/c1-4-8-25-15-9-12(6-7-13(15)20-17(24)18-5-2)16(23)19-10-14-11(3)21-26-22-14/h12-13,15H,4-10H2,1-3H3,(H,19,23)(H2,18,20,24)/t12-,13+,15+/m0/s1
InChIKeyOFSDKALENYVACR-GZBFAFLISA-N
XLogP1.28
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide (CID 155505918) is (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NCc2nonc2C)CC[C@H]1NC(=O)NCC.
What is the InChIKey of (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The InChIKey is OFSDKALENYVACR-GZBFAFLISA-N. The full InChI is InChI=1S/C17H29N5O4/c1-4-8-25-15-9-12(6-7-13(15)20-17(24)18-5-2)16(23)19-10-14-11(3)21-26-22-14/h12-13,15H,4-10H2,1-3H3,(H,19,23)(H2,18,20,24)/t12-,13+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-(ethylcarbamoylamino)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155505918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).