N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide

C19H25N3OS — CID 76858411

IUPACN-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCCN1CCCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(20-12-7-15-22-13-5-1-2-6-14-22)10-11-19-21-16-8-3-4-9-17(16)24-19/h3-4,8-11H,1-2,5-7,12-15H2,(H,20,23)
InChIKeyCRTHQLJZEJJJEF-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.69
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide

N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 76858411) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID76858411
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)NCCCN1CCCCCC1
InChIInChI=1S/C19H25N3OS/c23-18(20-12-7-15-22-13-5-1-2-6-14-22)10-11-19-21-16-8-3-4-9-17(16)24-19/h3-4,8-11H,1-2,5-7,12-15H2,(H,20,23)
InChIKeyCRTHQLJZEJJJEF-UHFFFAOYSA-N
XLogP3.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide (CID 76858411) is N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CRTHQLJZEJJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-18(20-12-7-15-22-13-5-1-2-6-14-22)10-11-19-21-16-8-3-4-9-17(16)24-19/h3-4,8-11H,1-2,5-7,12-15H2,(H,20,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 343.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 76858411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).