9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one

C24H30N4O2S — CID 53173503

IUPAC9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESCC(C)CN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1
InChIInChI=1S/C24H30N4O2S/c1-16(2)15-26-10-12-27(13-11-26)23(29)18-7-8-20-21(14-18)31-22-19(6-5-9-25-22)24(30)28(20)17(3)4/h5-9,14,16-17H,10-13,15H2,1-4H3
InChIKeyHLRFGIJROMHJED-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.02
Rot. Bonds4

About 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one

9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one (PubChem CID 53173503) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one.

Molecular Properties

Compound Name9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
PubChem CID53173503
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESCC(C)CN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1
InChIInChI=1S/C24H30N4O2S/c1-16(2)15-26-10-12-27(13-11-26)23(29)18-7-8-20-21(14-18)31-22-19(6-5-9-25-22)24(30)28(20)17(3)4/h5-9,14,16-17H,10-13,15H2,1-4H3
InChIKeyHLRFGIJROMHJED-UHFFFAOYSA-N
XLogP4.02
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one?
The IUPAC name of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one (CID 53173503) is 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one.
What is the SMILES notation for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one?
The canonical SMILES for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one is CC(C)CN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1.
What is the InChIKey of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one?
The InChIKey is HLRFGIJROMHJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-16(2)15-26-10-12-27(13-11-26)23(29)18-7-8-20-21(14-18)31-22-19(6-5-9-25-22)24(30)28(20)17(3)4/h5-9,14,16-17H,10-13,15H2,1-4H3.
What are the key properties of 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one?
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one has a molecular weight of 438.60 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one is sourced from PubChem (CID 53173503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).