(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C18H23N5O2S — CID 136746444

IUPAC(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCn1nc(-c2c[nH]c3ccccc23)nc1CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O2S/c1-3-23-17(11-22(2)13-8-9-26(24,25)12-13)20-18(21-23)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,13,19H,3,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNYDYYOWYVVUDNV-ZDUSSCGKSA-N
MW373.48 g/mol
LogP2.07
Rot. Bonds5

About (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 136746444) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID136746444
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCn1nc(-c2c[nH]c3ccccc23)nc1CN(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O2S/c1-3-23-17(11-22(2)13-8-9-26(24,25)12-13)20-18(21-23)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,13,19H,3,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNYDYYOWYVVUDNV-ZDUSSCGKSA-N
XLogP2.07
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3S)-N-[2-[5-(1H-indol-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136696875
N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 72837551
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 136755121
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 75682393
(3S)-N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 51598738
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
3-(5-cyclobutyl-1-methyl-1,2,4-triazol-3-yl)-1H-indole
CID 137108562
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 136746444) is (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CCn1nc(-c2c[nH]c3ccccc23)nc1CN(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NYDYYOWYVVUDNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-3-23-17(11-22(2)13-8-9-26(24,25)12-13)20-18(21-23)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,13,19H,3,8-9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 373.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 136746444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).