tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate

C38H50FN5O7S2 — CID 177357332

IUPACtert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
SMILESCOc1ccc(CN(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)S(=O)(=O)c2ccc(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C38H50FN5O7S2/c1-38(2,3)51-37(45)40-19-10-20-50-28-16-17-31-34(23-28)52-36(42-31)44(24-25-13-15-27(48-6)22-33(25)49-7)53(46,47)35-18-14-26(21-29(35)39)41-30-11-8-9-12-32(30)43(4)5/h13-18,21-23,30,32,41H,8-12,19-20,24H2,1-7H3,(H,40,45)/t30-,32-/m0/s1
InChIKeyRHXRWKZBSMOVEG-CDZUIXILSA-N
MW771.98 g/mol
LogP7.43
Rot. Bonds15

About tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate

tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate (PubChem CID 177357332) has the molecular formula C38H50FN5O7S2 and a molecular weight of 771.98 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
PubChem CID177357332
Molecular FormulaC38H50FN5O7S2
Molecular Weight771.98 g/mol
Exact Mass771.31
IUPAC Nametert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
SMILESCOc1ccc(CN(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)S(=O)(=O)c2ccc(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)c(OC)c1
InChIInChI=1S/C38H50FN5O7S2/c1-38(2,3)51-37(45)40-19-10-20-50-28-16-17-31-34(23-28)52-36(42-31)44(24-25-13-15-27(48-6)22-33(25)49-7)53(46,47)35-18-14-26(21-29(35)39)41-30-11-8-9-12-32(30)43(4)5/h13-18,21-23,30,32,41H,8-12,19-20,24H2,1-7H3,(H,40,45)/t30-,32-/m0/s1
InChIKeyRHXRWKZBSMOVEG-CDZUIXILSA-N
XLogP7.43
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate (CID 177357332) is tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate is COc1ccc(CN(c2nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3s2)S(=O)(=O)c2ccc(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)c(OC)c1.
What is the InChIKey of tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?
The InChIKey is RHXRWKZBSMOVEG-CDZUIXILSA-N. The full InChI is InChI=1S/C38H50FN5O7S2/c1-38(2,3)51-37(45)40-19-10-20-50-28-16-17-31-34(23-28)52-36(42-31)44(24-25-13-15-27(48-6)22-33(25)49-7)53(46,47)35-18-14-26(21-29(35)39)41-30-11-8-9-12-32(30)43(4)5/h13-18,21-23,30,32,41H,8-12,19-20,24H2,1-7H3,(H,40,45)/t30-,32-/m0/s1.
What are the key properties of tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate?
tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate has a molecular weight of 771.98 g/mol, XLogP of 7.43, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[(2,4-dimethoxyphenyl)methyl-[4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluorophenyl]sulfonylamino]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate is sourced from PubChem (CID 177357332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).