N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C24H25ClN5OS+ — CID 9499244

IUPACN-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@H]1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H24ClN5OS/c25-18-6-7-22-19(15-18)20(14-17-4-1-2-5-21(17)32-22)28-23(31)16-29-10-12-30(13-11-29)24-26-8-3-9-27-24/h1-9,15,20H,10-14,16H2,(H,28,31)/p+1/t20-/m0/s1
InChIKeyPEXZELFFDBCRLW-FQEVSTJZSA-O
MW467.02 g/mol
LogP2.40
Rot. Bonds4

About N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 9499244) has the molecular formula C24H25ClN5OS+ and a molecular weight of 467.02 g/mol. Its IUPAC name is N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID9499244
Molecular FormulaC24H25ClN5OS+
Molecular Weight467.02 g/mol
Exact Mass466.15
IUPAC NameN-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@H]1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H24ClN5OS/c25-18-6-7-22-19(15-18)20(14-17-4-1-2-5-21(17)32-22)28-23(31)16-29-10-12-30(13-11-29)24-26-8-3-9-27-24/h1-9,15,20H,10-14,16H2,(H,28,31)/p+1/t20-/m0/s1
InChIKeyPEXZELFFDBCRLW-FQEVSTJZSA-O
XLogP2.40
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 9499244) is N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ncccn2)CC1)N[C@H]1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is PEXZELFFDBCRLW-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H24ClN5OS/c25-18-6-7-22-19(15-18)20(14-17-4-1-2-5-21(17)32-22)28-23(31)16-29-10-12-30(13-11-29)24-26-8-3-9-27-24/h1-9,15,20H,10-14,16H2,(H,28,31)/p+1/t20-/m0/s1.
What are the key properties of N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 467.02 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9499244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).