4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C22H19N5O3S — CID 134807973

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(Nc2ccc3c(n2)CN(Cc2nc4ccccc4s2)C(=O)CO3)cn1
InChIInChI=1S/C22H19N5O3S/c1-29-20-9-6-14(10-23-20)24-19-8-7-17-16(25-19)11-27(22(28)13-30-17)12-21-26-15-4-2-3-5-18(15)31-21/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyKRDVEYCWRVLSRN-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.76
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134807973) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134807973
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOc1ccc(Nc2ccc3c(n2)CN(Cc2nc4ccccc4s2)C(=O)CO3)cn1
InChIInChI=1S/C22H19N5O3S/c1-29-20-9-6-14(10-23-20)24-19-8-7-17-16(25-19)11-27(22(28)13-30-17)12-21-26-15-4-2-3-5-18(15)31-21/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyKRDVEYCWRVLSRN-UHFFFAOYSA-N
XLogP3.76
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134807973) is 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COc1ccc(Nc2ccc3c(n2)CN(Cc2nc4ccccc4s2)C(=O)CO3)cn1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is KRDVEYCWRVLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-29-20-9-6-14(10-23-20)24-19-8-7-17-16(25-19)11-27(22(28)13-30-17)12-21-26-15-4-2-3-5-18(15)31-21/h2-10H,11-13H2,1H3,(H,24,25).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 433.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)-7-[(6-methoxy-3-pyridinyl)amino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134807973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).