tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate

C28H33Cl2N5O4S — CID 145367385

IUPACtert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
SMILESCC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C28H33Cl2N5O4S/c1-17(36)33-40-35-13-11-28(12-14-35,18-7-6-8-19(15-18)31-26(38)39-27(2,3)4)32-25(37)23-16-20-22(34(23)5)10-9-21(29)24(20)30/h6-10,15-16H,11-14H2,1-5H3,(H,31,38)(H,32,37)(H,33,36)
InChIKeyLMAXMGOKHGMLDO-UHFFFAOYSA-N
MW606.58 g/mol
LogP6.25
Rot. Bonds6

About tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate

tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate (PubChem CID 145367385) has the molecular formula C28H33Cl2N5O4S and a molecular weight of 606.58 g/mol. Its IUPAC name is tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
PubChem CID145367385
Molecular FormulaC28H33Cl2N5O4S
Molecular Weight606.58 g/mol
Exact Mass605.16
IUPAC Nametert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
SMILESCC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C28H33Cl2N5O4S/c1-17(36)33-40-35-13-11-28(12-14-35,18-7-6-8-19(15-18)31-26(38)39-27(2,3)4)32-25(37)23-16-20-22(34(23)5)10-9-21(29)24(20)30/h6-10,15-16H,11-14H2,1-5H3,(H,31,38)(H,32,37)(H,33,36)
InChIKeyLMAXMGOKHGMLDO-UHFFFAOYSA-N
XLogP6.25
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate with MolForge

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Related Compounds

3-[1-acetylsulfinamoyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]benzoic acid
CID 163493537
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 145367541
4,5-dichloro-N-[3-(3-cyanophenyl)-1-(methylcarbamoylsulfamoyl)piperidin-3-yl]-1-methylindole-2-carboxamide
CID 130418084
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
CID 130418122
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
CID 22981119
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
1-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]indole-5-carboxylic acid
CID 58408799
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
4,5-dichloro-1-methyl-N-[3-[4-(2H-tetrazol-5-ylmethyl)phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418037

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate (CID 145367385) is tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate is CC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2cccc(NC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate?
The InChIKey is LMAXMGOKHGMLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O4S/c1-17(36)33-40-35-13-11-28(12-14-35,18-7-6-8-19(15-18)31-26(38)39-27(2,3)4)32-25(37)23-16-20-22(34(23)5)10-9-21(29)24(20)30/h6-10,15-16H,11-14H2,1-5H3,(H,31,38)(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate?
tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate has a molecular weight of 606.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 145367385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).