N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C22H26ClN3O2S — CID 97498811

IUPACN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)N[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C22H26ClN3O2S/c23-17-5-6-20-16(13-17)14-19(18-3-1-2-4-21(18)29-20)24-22(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,19,27H,7-12,14-15H2,(H,24,28)/t19-/m1/s1
InChIKeyNNBUVIDQCALOBO-LJQANCHMSA-N
MW431.99 g/mol
LogP2.81
Rot. Bonds5

About N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 97498811) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID97498811
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC NameN-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)N[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C22H26ClN3O2S/c23-17-5-6-20-16(13-17)14-19(18-3-1-2-4-21(18)29-20)24-22(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,19,27H,7-12,14-15H2,(H,24,28)/t19-/m1/s1
InChIKeyNNBUVIDQCALOBO-LJQANCHMSA-N
XLogP2.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927
3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
CID 14361286
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9260255
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethyl 2-morpholin-4-ylacetate
CID 24840196
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805
2-[4-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethyl 2-phenoxyacetate
CID 1032864
(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 172885403
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 97498811) is N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CCO)CC1)N[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is NNBUVIDQCALOBO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c23-17-5-6-20-16(13-17)14-19(18-3-1-2-4-21(18)29-20)24-22(28)15-26-9-7-25(8-10-26)11-12-27/h1-6,13,19,27H,7-12,14-15H2,(H,24,28)/t19-/m1/s1.
What are the key properties of N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 431.99 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 97498811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).