(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide

C19H35N5O2 — CID 157015880

IUPAC(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCc2nncn2CC)C[C@H]1NC(C)C
InChIInChI=1S/C19H35N5O2/c1-5-11-26-17-8-7-15(12-16(17)22-14(3)4)19(25)20-10-9-18-23-21-13-24(18)6-2/h13-17,22H,5-12H2,1-4H3,(H,20,25)/t15-,16+,17+/m0/s1
InChIKeyUDTVSBVVYOLZLY-GVDBMIGSSA-N
MW365.52 g/mol
LogP1.92
Rot. Bonds10

About (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide (PubChem CID 157015880) has the molecular formula C19H35N5O2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide
PubChem CID157015880
Molecular FormulaC19H35N5O2
Molecular Weight365.52 g/mol
Exact Mass365.28
IUPAC Name(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCCc2nncn2CC)C[C@H]1NC(C)C
InChIInChI=1S/C19H35N5O2/c1-5-11-26-17-8-7-15(12-16(17)22-14(3)4)19(25)20-10-9-18-23-21-13-24(18)6-2/h13-17,22H,5-12H2,1-4H3,(H,20,25)/t15-,16+,17+/m0/s1
InChIKeyUDTVSBVVYOLZLY-GVDBMIGSSA-N
XLogP1.92
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 103813782
(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide
CID 163306534
N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1H-imidazole-5-carboxamide
CID 163306985
4-(2-hydroxypropan-2-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 167819502
cis-(1S,2R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 135088766
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71895452
(1S,3R,4R)-4-amino-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 154817209
(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide
CID 162636539
N-[(1R,2R,5S)-5-(3-hydroxypropylcarbamoyl)-2-propoxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 155919666
(1S,3R,4R)-4-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propoxycyclohexane-1-carboxamide
CID 155498616
(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 163306918
(1S,3R,4R)-3-amino-N-[(1-ethylbenzimidazol-2-yl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 154822077

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide (CID 157015880) is (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCCc2nncn2CC)C[C@H]1NC(C)C.
What is the InChIKey of (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide?
The InChIKey is UDTVSBVVYOLZLY-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H35N5O2/c1-5-11-26-17-8-7-15(12-16(17)22-14(3)4)19(25)20-10-9-18-23-21-13-24(18)6-2/h13-17,22H,5-12H2,1-4H3,(H,20,25)/t15-,16+,17+/m0/s1.
What are the key properties of (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 157015880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).