N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H17ClN2O3S — CID 138998517

IUPACN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1nc2cc(Cl)ccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-13-3-5-17-14(11-13)22-18(26-17)6-7-21-19(23)12-2-4-15-16(10-12)25-9-1-8-24-15/h2-5,10-11H,1,6-9H2,(H,21,23)
InChIKeyFNAXYRBJLHIDMQ-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.08
Rot. Bonds4

About N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 138998517) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID138998517
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC NameN-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCCc1nc2cc(Cl)ccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-13-3-5-17-14(11-13)22-18(26-17)6-7-21-19(23)12-2-4-15-16(10-12)25-9-1-8-24-15/h2-5,10-11H,1,6-9H2,(H,21,23)
InChIKeyFNAXYRBJLHIDMQ-UHFFFAOYSA-N
XLogP4.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119698358
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-4-(methylamino)butanamide
CID 119698347
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55457512
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
3-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 119698351

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 138998517) is N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCCc1nc2cc(Cl)ccc2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is FNAXYRBJLHIDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-13-3-5-17-14(11-13)22-18(26-17)6-7-21-19(23)12-2-4-15-16(10-12)25-9-1-8-24-15/h2-5,10-11H,1,6-9H2,(H,21,23).
What are the key properties of N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 388.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 138998517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).