4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

C20H21N7O2S2 — CID 55665451

IUPAC4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCn1c(-c2sc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H21N7O2S2/c1-3-10-27-16(25-26-20(27)30)15-11(2)21-19(31-15)24-17(28)12-4-6-13(7-5-12)22-18(29)23-14-8-9-14/h3-7,14H,1,8-10H2,2H3,(H,26,30)(H,21,24,28)(H2,22,23,29)
InChIKeyADZIDXLXAFBEBZ-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.09
Rot. Bonds7

About 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide

4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 55665451) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID55665451
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESC=CCn1c(-c2sc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H21N7O2S2/c1-3-10-27-16(25-26-20(27)30)15-11(2)21-19(31-15)24-17(28)12-4-6-13(7-5-12)22-18(29)23-14-8-9-14/h3-7,14H,1,8-10H2,2H3,(H,26,30)(H,21,24,28)(H2,22,23,29)
InChIKeyADZIDXLXAFBEBZ-UHFFFAOYSA-N
XLogP4.09
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
CID 24667439
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 24659477
4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659493
2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 56577659
4-(dimethylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 24667398
3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 56577789
5-bromo-2-chloro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659457
2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 25470252
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134039867
5-ethyl-4-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55537018
4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide
CID 36864990
1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 78846112

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide (CID 55665451) is 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is C=CCn1c(-c2sc(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)nc2C)n[nH]c1=S.
What is the InChIKey of 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ADZIDXLXAFBEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c1-3-10-27-16(25-26-20(27)30)15-11(2)21-19(31-15)24-17(28)12-4-6-13(7-5-12)22-18(29)23-14-8-9-14/h3-7,14H,1,8-10H2,2H3,(H,26,30)(H,21,24,28)(H2,22,23,29).
What are the key properties of 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide?
4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 455.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamoylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55665451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).