N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide

C19H25N3O3S2 — CID 20651572

IUPACN-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCOc2ccccc2-3)CC1
InChIInChI=1S/C19H25N3O3S2/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)
InChIKeyFIXIEKBXGIPZOK-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.26
Rot. Bonds5

About N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide

N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide (PubChem CID 20651572) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide
PubChem CID20651572
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCOc2ccccc2-3)CC1
InChIInChI=1S/C19H25N3O3S2/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22)
InChIKeyFIXIEKBXGIPZOK-UHFFFAOYSA-N
XLogP3.26
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide (CID 20651572) is N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCC(Nc2nc3c(s2)CCOc2ccccc2-3)CC1.
What is the InChIKey of N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide?
The InChIKey is FIXIEKBXGIPZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-27(23,24)20-12-13-6-8-14(9-7-13)21-19-22-18-15-4-2-3-5-16(15)25-11-10-17(18)26-19/h2-5,13-14,20H,6-12H2,1H3,(H,21,22).
What are the key properties of N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide?
N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide has a molecular weight of 407.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-ylamino)cyclohexyl]methyl]methanesulfonamide is sourced from PubChem (CID 20651572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).