(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C18H24N4O3S — CID 97187292

IUPAC(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C18H24N4O3S/c1-4-22-12(2)20-21-18(22)26-9-8-19-17(23)14-10-13-6-5-7-15(24-3)16(13)25-11-14/h5-7,14H,4,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyFNQMZPXYOLLWOR-AWEZNQCLSA-N
MW376.48 g/mol
LogP2.07
Rot. Bonds7

About (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97187292) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97187292
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C18H24N4O3S/c1-4-22-12(2)20-21-18(22)26-9-8-19-17(23)14-10-13-6-5-7-15(24-3)16(13)25-11-14/h5-7,14H,4,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyFNQMZPXYOLLWOR-AWEZNQCLSA-N
XLogP2.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115385
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72863634
(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
8-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72927823
(3S)-8-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97190367
(3R)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97113078
(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136861463
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 74236469
N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 50964204
N-[2-(1H-benzimidazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 70767537
(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97136197

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 97187292) is (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is CCn1c(C)nnc1SCCNC(=O)[C@@H]1COc2c(cccc2OC)C1.
What is the InChIKey of (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is FNQMZPXYOLLWOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-4-22-12(2)20-21-18(22)26-9-8-19-17(23)14-10-13-6-5-7-15(24-3)16(13)25-11-14/h5-7,14H,4,8-11H2,1-3H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97187292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).