N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C25H21N3O3S — CID 27701453

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(13-14-28-20-6-2-3-7-21(20)31-16-25(28)30)26-18-11-9-17(10-12-18)15-24-27-19-5-1-4-8-22(19)32-24/h1-12H,13-16H2,(H,26,29)
InChIKeyBBSSLHQQFJBOPW-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.64
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 27701453) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID27701453
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(13-14-28-20-6-2-3-7-21(20)31-16-25(28)30)26-18-11-9-17(10-12-18)15-24-27-19-5-1-4-8-22(19)32-24/h1-12H,13-16H2,(H,26,29)
InChIKeyBBSSLHQQFJBOPW-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 27701453) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is BBSSLHQQFJBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-23(13-14-28-20-6-2-3-7-21(20)31-16-25(28)30)26-18-11-9-17(10-12-18)15-24-27-19-5-1-4-8-22(19)32-24/h1-12H,13-16H2,(H,26,29).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 443.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 27701453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).