benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate

C30H31N3O4S — CID 146404562

IUPACbenzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccc2nc(-c3ccc(N4CC(OC5CCN(C(=O)OCc6ccccc6)CC5)C4)cc3)sc2c1
InChIInChI=1S/C30H31N3O4S/c1-35-25-11-12-27-28(17-25)38-29(31-27)22-7-9-23(10-8-22)33-18-26(19-33)37-24-13-15-32(16-14-24)30(34)36-20-21-5-3-2-4-6-21/h2-12,17,24,26H,13-16,18-20H2,1H3
InChIKeyMDBSYIOWBVCDQT-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.98
Rot. Bonds7

About benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate

benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 146404562) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
PubChem CID146404562
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Namebenzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccc2nc(-c3ccc(N4CC(OC5CCN(C(=O)OCc6ccccc6)CC5)C4)cc3)sc2c1
InChIInChI=1S/C30H31N3O4S/c1-35-25-11-12-27-28(17-25)38-29(31-27)22-7-9-23(10-8-22)33-18-26(19-33)37-24-13-15-32(16-14-24)30(34)36-20-21-5-3-2-4-6-21/h2-12,17,24,26H,13-16,18-20H2,1H3
InChIKeyMDBSYIOWBVCDQT-UHFFFAOYSA-N
XLogP5.98
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]ethane-1,2-diamine
CID 146420449
benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 145464458
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349
benzyl 4-(azetidin-3-yloxy)piperidine-1-carboxylate;benzyl 4-[1-[4-(5-methylpyrido[4,3-b]indol-7-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate;7-(4-bromophenyl)-5-methylpyrido[4,3-b]indole
CID 167672439
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
CID 71275317
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate (CID 146404562) is benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate is COc1ccc2nc(-c3ccc(N4CC(OC5CCN(C(=O)OCc6ccccc6)CC5)C4)cc3)sc2c1.
What is the InChIKey of benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is MDBSYIOWBVCDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-35-25-11-12-27-28(17-25)38-29(31-27)22-7-9-23(10-8-22)33-18-26(19-33)37-24-13-15-32(16-14-24)30(34)36-20-21-5-3-2-4-6-21/h2-12,17,24,26H,13-16,18-20H2,1H3.
What are the key properties of benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate?
benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 146404562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).