1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone

C24H29ClN4OS — CID 23289901

IUPAC1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1
InChIInChI=1S/C24H29ClN4OS/c25-19-3-4-20-21(15-19)31-16-18-2-1-7-27-23(18)24(20)29-12-10-28(11-13-29)22(30)14-17-5-8-26-9-6-17/h1-4,7,15,17,24,26H,5-6,8-14,16H2
InChIKeyURIAEERZIAFNMX-UHFFFAOYSA-N
MW457.04 g/mol
LogP3.96
Rot. Bonds3

About 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone

1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 23289901) has the molecular formula C24H29ClN4OS and a molecular weight of 457.04 g/mol. Its IUPAC name is 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID23289901
Molecular FormulaC24H29ClN4OS
Molecular Weight457.04 g/mol
Exact Mass456.18
IUPAC Name1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1
InChIInChI=1S/C24H29ClN4OS/c25-19-3-4-20-21(15-19)31-16-18-2-1-7-27-23(18)24(20)29-12-10-28(11-13-29)22(30)14-17-5-8-26-9-6-17/h1-4,7,15,17,24,26H,5-6,8-14,16H2
InChIKeyURIAEERZIAFNMX-UHFFFAOYSA-N
XLogP3.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone (CID 23289901) is 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is URIAEERZIAFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4OS/c25-19-3-4-20-21(15-19)31-16-18-2-1-7-27-23(18)24(20)29-12-10-28(11-13-29)22(30)14-17-5-8-26-9-6-17/h1-4,7,15,17,24,26H,5-6,8-14,16H2.
What are the key properties of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 457.04 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 23289901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).