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

C22H25N3O2S4 — CID 22254020

IUPACN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIInChI=1S/C22H25N3O2S4/c26-31(27,20-6-3-12-29-20)23-14-15-7-9-16(10-8-15)24-22-25-21-17-4-1-2-5-18(17)28-13-11-19(21)30-22/h1-6,12,15-16,23H,7-11,13-14H2,(H,24,25)
InChIKeySILSIRUUAVFJPH-UHFFFAOYSA-N
MW491.73 g/mol
LogP5.47
Rot. Bonds6

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

N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 22254020) has the molecular formula C22H25N3O2S4 and a molecular weight of 491.73 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID22254020
Molecular FormulaC22H25N3O2S4
Molecular Weight491.73 g/mol
Exact Mass491.08
IUPAC NameN-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIInChI=1S/C22H25N3O2S4/c26-31(27,20-6-3-12-29-20)23-14-15-7-9-16(10-8-15)24-22-25-21-17-4-1-2-5-18(17)28-13-11-19(21)30-22/h1-6,12,15-16,23H,7-11,13-14H2,(H,24,25)
InChIKeySILSIRUUAVFJPH-UHFFFAOYSA-N
XLogP5.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]thiophene-2-sulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide (CID 22254020) is N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1CCC(Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1.
What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is SILSIRUUAVFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S4/c26-31(27,20-6-3-12-29-20)23-14-15-7-9-16(10-8-15)24-22-25-21-17-4-1-2-5-18(17)28-13-11-19(21)30-22/h1-6,12,15-16,23H,7-11,13-14H2,(H,24,25).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide?
N-[[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 491.73 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]thiophene-2-sulfonamide is sourced from PubChem (CID 22254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).