N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide

C20H27N3O4S2 — CID 20651616

IUPACN-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide
SMILESCOc1ccc2c(c1)OCCc1sc(NCC3CCC(NS(C)(=O)=O)CC3)nc1-2
InChIInChI=1S/C20H27N3O4S2/c1-26-15-7-8-16-17(11-15)27-10-9-18-19(16)22-20(28-18)21-12-13-3-5-14(6-4-13)23-29(2,24)25/h7-8,11,13-14,23H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyBWTFCVIDGIPNSZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.27
Rot. Bonds6

About N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide

N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 20651616) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide
PubChem CID20651616
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC NameN-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide
SMILESCOc1ccc2c(c1)OCCc1sc(NCC3CCC(NS(C)(=O)=O)CC3)nc1-2
InChIInChI=1S/C20H27N3O4S2/c1-26-15-7-8-16-17(11-15)27-10-9-18-19(16)22-20(28-18)21-12-13-3-5-14(6-4-13)23-29(2,24)25/h7-8,11,13-14,23H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyBWTFCVIDGIPNSZ-UHFFFAOYSA-N
XLogP3.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide (CID 20651616) is N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide is COc1ccc2c(c1)OCCc1sc(NCC3CCC(NS(C)(=O)=O)CC3)nc1-2.
What is the InChIKey of N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is BWTFCVIDGIPNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-26-15-7-8-16-17(11-15)27-10-9-18-19(16)22-20(28-18)21-12-13-3-5-14(6-4-13)23-29(2,24)25/h7-8,11,13-14,23H,3-6,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide?
N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 437.59 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 20651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).