N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C18H16N6OS2 — CID 17271438

IUPACN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC=CCN(C(=O)CSc1ncn[nH]1)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H16N6OS2/c1-2-7-24(16(25)10-26-17-20-11-21-23-17)18-22-15(9-27-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,11,19H,1,7,10H2,(H,20,21,23)
InChIKeyMAHVPJACOXDAJO-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.72
Rot. Bonds7

About N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 17271438) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID17271438
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC NameN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC=CCN(C(=O)CSc1ncn[nH]1)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H16N6OS2/c1-2-7-24(16(25)10-26-17-20-11-21-23-17)18-22-15(9-27-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,11,19H,1,7,10H2,(H,20,21,23)
InChIKeyMAHVPJACOXDAJO-UHFFFAOYSA-N
XLogP3.72
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
CID 17271420
2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 17271418
O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 17271421
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4851515
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828551
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 135710119
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 17427355

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 17271438) is N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C=CCN(C(=O)CSc1ncn[nH]1)c1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is MAHVPJACOXDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-2-7-24(16(25)10-26-17-20-11-21-23-17)18-22-15(9-27-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,11,19H,1,7,10H2,(H,20,21,23).
What are the key properties of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 396.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 17271438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).