N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide

C19H25N5O3S2 — CID 56547026

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H25N5O3S2/c25-18(20-12-17-22-23-19(28)24(17)15-6-7-15)9-10-21-29(26,27)16-8-5-13-3-1-2-4-14(13)11-16/h5,8,11,15,21H,1-4,6-7,9-10,12H2,(H,20,25)(H,23,28)
InChIKeyLYKGZBKWRRROCN-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.14
Rot. Bonds8

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide (PubChem CID 56547026) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
PubChem CID56547026
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H25N5O3S2/c25-18(20-12-17-22-23-19(28)24(17)15-6-7-15)9-10-21-29(26,27)16-8-5-13-3-1-2-4-14(13)11-16/h5,8,11,15,21H,1-4,6-7,9-10,12H2,(H,20,25)(H,23,28)
InChIKeyLYKGZBKWRRROCN-UHFFFAOYSA-N
XLogP2.14
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
N-(cyclopentylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43067731
N-(2-piperidin-3-ylethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119558546
N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24554510
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 55975923
N-[2-(tert-butylamino)-2-oxoethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24550352
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 39302101
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 46466722
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829786
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24544389
N-methyl-N-pyrrolidin-3-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119553738

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide (CID 56547026) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?
The InChIKey is LYKGZBKWRRROCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c25-18(20-12-17-22-23-19(28)24(17)15-6-7-15)9-10-21-29(26,27)16-8-5-13-3-1-2-4-14(13)11-16/h5,8,11,15,21H,1-4,6-7,9-10,12H2,(H,20,25)(H,23,28).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide has a molecular weight of 435.58 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 56547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).