tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane

C35H44BCl2N7O4S2 — CID 166075186

IUPACtert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
SMILESCC.CSN(C)c1ccc(CN/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(SN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C33H38BCl2N7O4S2.C2H6/c1-33(2,3)47-32(45)40-31(34-46-21-37)38-20-22-6-11-29(41(4)48-5)28(16-22)30(44)39-25-7-9-27(10-8-25)49-43-14-12-42(13-15-43)26-18-23(35)17-24(36)19-26;1-2/h6-11,16-19,38H,12-15,20H2,1-5H3,(H,39,44)(H,40,45);1-2H3
InChIKeySZWNUNPKZOVBOJ-UHFFFAOYSA-N
MW772.63 g/mol
LogP7.63
Rot. Bonds12

About tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane

tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane (PubChem CID 166075186) has the molecular formula C35H44BCl2N7O4S2 and a molecular weight of 772.63 g/mol. Its IUPAC name is tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
PubChem CID166075186
Molecular FormulaC35H44BCl2N7O4S2
Molecular Weight772.63 g/mol
Exact Mass771.24
IUPAC Nametert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
SMILESCC.CSN(C)c1ccc(CN/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(SN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C33H38BCl2N7O4S2.C2H6/c1-33(2,3)47-32(45)40-31(34-46-21-37)38-20-22-6-11-29(41(4)48-5)28(16-22)30(44)39-25-7-9-27(10-8-25)49-43-14-12-42(13-15-43)26-18-23(35)17-24(36)19-26;1-2/h6-11,16-19,38H,12-15,20H2,1-5H3,(H,39,44)(H,40,45);1-2H3
InChIKeySZWNUNPKZOVBOJ-UHFFFAOYSA-N
XLogP7.63
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.63
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane 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

tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
CID 172748339
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(3-methylbutyl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
CID 166075184
tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate
CID 143824702
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate
CID 121448993
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl (NE)-N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 166477040
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172726293
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane (CID 166075186) is tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane is CC.CSN(C)c1ccc(CN/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(SN2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane?
The InChIKey is SZWNUNPKZOVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BCl2N7O4S2.C2H6/c1-33(2,3)47-32(45)40-31(34-46-21-37)38-20-22-6-11-29(41(4)48-5)28(16-22)30(44)39-25-7-9-27(10-8-25)49-43-14-12-42(13-15-43)26-18-23(35)17-24(36)19-26;1-2/h6-11,16-19,38H,12-15,20H2,1-5H3,(H,39,44)(H,40,45);1-2H3.
What are the key properties of tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane?
tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane has a molecular weight of 772.63 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane is sourced from PubChem (CID 166075186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).