N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide

C22H27N5O2S3 — CID 22254003

IUPACN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CCC(Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1
InChIInChI=1S/C22H27N5O2S3/c1-27-13-20(23-14-27)32(28,29)24-12-15-6-8-16(9-7-15)25-22-26-21-17-4-2-3-5-18(17)30-11-10-19(21)31-22/h2-5,13-16,24H,6-12H2,1H3,(H,25,26)
InChIKeyRDZDUCYYNHXVJR-UHFFFAOYSA-N
MW489.69 g/mol
LogP4.14
Rot. Bonds6

About N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 22254003) has the molecular formula C22H27N5O2S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID22254003
Molecular FormulaC22H27N5O2S3
Molecular Weight489.69 g/mol
Exact Mass489.13
IUPAC NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2CCC(Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1
InChIInChI=1S/C22H27N5O2S3/c1-27-13-20(23-14-27)32(28,29)24-12-15-6-8-16(9-7-15)25-22-26-21-17-4-2-3-5-18(17)30-11-10-19(21)31-22/h2-5,13-16,24H,6-12H2,1H3,(H,25,26)
InChIKeyRDZDUCYYNHXVJR-UHFFFAOYSA-N
XLogP4.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 22254020
N-[[trans-4-[(4,5-Dihydro[1]benzothiepino[5,4-d]thiazol-2-yl)amino]cyclohexyl]methyl]ethanesulfonamide
CID 22254050
3-fluoro-N-(4-(3-methylimidazo[2,1-b]thiazol-6-yl)phenyl)benzenesulfonamide
CID 7151326
2,5-difluoro-N-[4-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzenesulfonamide
CID 7151325
1-methyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]imidazole-4-sulfonamide
CID 57403258
N-cyclohexyl-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 166632472
US9656955, Example 460
CID 90405401
US9656955, Example 473
CID 90405667
US9656955, Example 453
CID 90405697
US9656955, Example 572
CID 90406636
US9656955, Example 456
CID 90407206
N-(2-(2-(2-fluorophenyl)thiazol-4-yl)phenyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 76150650

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide (CID 22254003) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC2CCC(Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1.
What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is RDZDUCYYNHXVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S3/c1-27-13-20(23-14-27)32(28,29)24-12-15-6-8-16(9-7-15)25-22-26-21-17-4-2-3-5-18(17)30-11-10-19(21)31-22/h2-5,13-16,24H,6-12H2,1H3,(H,25,26).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 489.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 22254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).