tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride

C27H36ClN5O3S — CID 45259399

IUPACtert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C27H35N5O3S.ClH/c1-27(2,3)35-26(34)29-21-12-10-20(11-13-21)25(33)28-14-6-7-15-31-16-18-32(19-17-31)24-22-8-4-5-9-23(22)36-30-24;/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,28,33)(H,29,34);1H
InChIKeyHHOZFUHZYWAGAN-UHFFFAOYSA-N
MW546.14 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride

tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (PubChem CID 45259399) has the molecular formula C27H36ClN5O3S and a molecular weight of 546.14 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
PubChem CID45259399
Molecular FormulaC27H36ClN5O3S
Molecular Weight546.14 g/mol
Exact Mass545.22
IUPAC Nametert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIInChI=1S/C27H35N5O3S.ClH/c1-27(2,3)35-26(34)29-21-12-10-20(11-13-21)25(33)28-14-6-7-15-31-16-18-32(19-17-31)24-22-8-4-5-9-23(22)36-30-24;/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,28,33)(H,29,34);1H
InChIKeyHHOZFUHZYWAGAN-UHFFFAOYSA-N
XLogP5.40
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride (CID 45259399) is tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl.
What is the InChIKey of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?
The InChIKey is HHOZFUHZYWAGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S.ClH/c1-27(2,3)35-26(34)29-21-12-10-20(11-13-21)25(33)28-14-6-7-15-31-16-18-32(19-17-31)24-22-8-4-5-9-23(22)36-30-24;/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,28,33)(H,29,34);1H.
What are the key properties of tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride?
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride has a molecular weight of 546.14 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 45259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).