(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

C17H29N5O2S — CID 9383750

IUPAC(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H29N5O2S/c1-3-22-15(11-10-14(18)23)20-21-17(22)25-12(2)16(24)19-13-8-6-4-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24)/t12-/m1/s1
InChIKeyZBVHBLTXUNXTHX-GFCCVEGCSA-N
MW367.52 g/mol
LogP2.04
Rot. Bonds8

About (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (PubChem CID 9383750) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
PubChem CID9383750
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESCCn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H29N5O2S/c1-3-22-15(11-10-14(18)23)20-21-17(22)25-12(2)16(24)19-13-8-6-4-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24)/t12-/m1/s1
InChIKeyZBVHBLTXUNXTHX-GFCCVEGCSA-N
XLogP2.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide with MolForge

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Related Compounds

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17019668
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
(2R)-N-cyclopentyl-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8838465
(2S)-N-cyclohexyl-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97063662
(2R)-N-cyclohexyl-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 41273589
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9383743
(2S)-N-cyclohexyl-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932654
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (CID 9383750) is (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is CCn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)NC1CCCCCC1.
What is the InChIKey of (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is ZBVHBLTXUNXTHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-3-22-15(11-10-14(18)23)20-21-17(22)25-12(2)16(24)19-13-8-6-4-5-7-9-13/h12-13H,3-11H2,1-2H3,(H2,18,23)(H,19,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 367.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 9383750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).