ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate

C17H27N5O4S — CID 8629147

IUPACethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC(=O)NC)n1C1CCCCC1
InChIInChI=1S/C17H27N5O4S/c1-4-26-14(23)10-13-20-21-17(22(13)12-8-6-5-7-9-12)27-11(2)15(24)19-16(25)18-3/h11-12H,4-10H2,1-3H3,(H2,18,19,24,25)/t11-/m0/s1
InChIKeyZHXMWKLTVINZQQ-NSHDSACASA-N
MW397.50 g/mol
LogP1.83
Rot. Bonds7

About ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 8629147) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID8629147
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nameethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC(=O)NC)n1C1CCCCC1
InChIInChI=1S/C17H27N5O4S/c1-4-26-14(23)10-13-20-21-17(22(13)12-8-6-5-7-9-12)27-11(2)15(24)19-16(25)18-3/h11-12H,4-10H2,1-3H3,(H2,18,19,24,25)/t11-/m0/s1
InChIKeyZHXMWKLTVINZQQ-NSHDSACASA-N
XLogP1.83
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-cyclohexyl-5-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629266
ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297
(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7649168
(2R)-N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723378
(2S)-N-cyclohexyl-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97063662
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313357
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
CID 8629051
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16586199
(2R)-N-carbamoyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9377742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 8629147) is ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NC(=O)NC)n1C1CCCCC1.
What is the InChIKey of ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is ZHXMWKLTVINZQQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-4-26-14(23)10-13-20-21-17(22(13)12-8-6-5-7-9-12)27-11(2)15(24)19-16(25)18-3/h11-12H,4-10H2,1-3H3,(H2,18,19,24,25)/t11-/m0/s1.
What are the key properties of ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 397.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 8629147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).