tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate

C27H35N5O3S — CID 10506005

IUPACtert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C27H35N5O3S/c1-27(2,3)35-26(34)29-22-12-6-4-10-20(22)25(33)28-14-8-9-15-31-16-18-32(19-17-31)24-21-11-5-7-13-23(21)36-30-24/h4-7,10-13H,8-9,14-19H2,1-3H3,(H,28,33)(H,29,34)/i4+1,6+1,10+1,12+1,20+1,22+1
InChIKeyCQMYQTLFDMDIFH-NIKIWRNXSA-N
MW515.63 g/mol
LogP4.98
Rot. Bonds8

About tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate

tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate (PubChem CID 10506005) has the molecular formula C27H35N5O3S and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
PubChem CID10506005
Molecular FormulaC27H35N5O3S
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Nametert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C27H35N5O3S/c1-27(2,3)35-26(34)29-22-12-6-4-10-20(22)25(33)28-14-8-9-15-31-16-18-32(19-17-31)24-21-11-5-7-13-23(21)36-30-24/h4-7,10-13H,8-9,14-19H2,1-3H3,(H,28,33)(H,29,34)/i4+1,6+1,10+1,12+1,20+1,22+1
InChIKeyCQMYQTLFDMDIFH-NIKIWRNXSA-N
XLogP4.98
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-nitrobenzamide;hydrochloride
CID 45259380
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
4-acetamido-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 45259400
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-methoxybenzamide;hydrochloride
CID 45259374
tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate
CID 162366760
tert-butyl N-[2-(2-methoxyethylcarbamoyl)phenyl]carbamate
CID 65143006
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 91069215
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate (CID 10506005) is tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate is CC(C)(C)OC(=O)N[13c]1[13cH][13cH][13cH][13cH][13c]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate?
The InChIKey is CQMYQTLFDMDIFH-NIKIWRNXSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-27(2,3)35-26(34)29-22-12-6-4-10-20(22)25(33)28-14-8-9-15-31-16-18-32(19-17-31)24-21-11-5-7-13-23(21)36-30-24/h4-7,10-13H,8-9,14-19H2,1-3H3,(H,28,33)(H,29,34)/i4+1,6+1,10+1,12+1,20+1,22+1.
What are the key properties of tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate?
tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate has a molecular weight of 515.63 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate is sourced from PubChem (CID 10506005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).