N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C21H25N5O3S3 — CID 24527409

IUPACN,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C21H25N5O3S3/c1-24(2)32(28,29)17-8-9-18-15(12-17)6-4-10-26(18)20(27)14-31-21-23-22-19(25(21)3)13-16-7-5-11-30-16/h5,7-9,11-12H,4,6,10,13-14H2,1-3H3
InChIKeyKTOPYBJSRHTSKH-UHFFFAOYSA-N
MW491.66 g/mol
LogP2.79
Rot. Bonds7

About N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 24527409) has the molecular formula C21H25N5O3S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID24527409
Molecular FormulaC21H25N5O3S3
Molecular Weight491.66 g/mol
Exact Mass491.11
IUPAC NameN,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(Cc2cccs2)n1C
InChIInChI=1S/C21H25N5O3S3/c1-24(2)32(28,29)17-8-9-18-15(12-17)6-4-10-26(18)20(27)14-31-21-23-22-19(25(21)3)13-16-7-5-11-30-16/h5,7-9,11-12H,4,6,10,13-14H2,1-3H3
InChIKeyKTOPYBJSRHTSKH-UHFFFAOYSA-N
XLogP2.79
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

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Related Compounds

2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
N,N-dimethyl-1-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528086
1-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 26968009
1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 26964087
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
1-(cyclopentanecarbonyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17446578
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 134030094
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
N,N-diethyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435258
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 18096105
N-(4-cyanophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742752
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 24527409) is N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(Cc2cccs2)n1C.
What is the InChIKey of N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is KTOPYBJSRHTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S3/c1-24(2)32(28,29)17-8-9-18-15(12-17)6-4-10-26(18)20(27)14-31-21-23-22-19(25(21)3)13-16-7-5-11-30-16/h5,7-9,11-12H,4,6,10,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 491.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 24527409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).