4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

C27H29ClN4O3 — CID 11237863

IUPAC4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESC[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m0/s1
InChIKeyFXHJZKJQENSKRQ-FQEVSTJZSA-N
MW493.01 g/mol
LogP4.36
Rot. Bonds6

About 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (PubChem CID 11237863) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
PubChem CID11237863
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESC[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m0/s1
InChIKeyFXHJZKJQENSKRQ-FQEVSTJZSA-N
XLogP4.36
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Lecozotan
CID 10116877
Lecozotan hydrochloride
CID 11156648
N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-4-nitro-N-pyridin-2-yl-benzamide
CID 11272673
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-N-pyridin-2-yl-benzamide
CID 9823206
4-Cyano-N-{(S)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-N-pyridin-2-yl-benzamide
CID 11295359
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-methylbenzamide
CID 44200209
Pentanedioic acid [(4-chloro-phenyl)-cyclohexylcarbamoyl-methyl]-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide pyridin-2-ylamide
CID 3197244
4-Chloromethyl-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-N-pyridin-2-yl-benzamide
CID 10004678
N-{(S)-2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-4-nitro-N-pyridin-2-yl-benzamide
CID 11156949
4-Chloro-N-{(R)-2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-N-pyridin-2-yl-benzamide
CID 11261072
N-{(S)-2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-N-pyridin-2-yl-4-trifluoromethyl-benzamide
CID 11330481
N-{(R)-2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-propyl}-N-pyridin-2-yl-4-trifluoromethyl-benzamide
CID 11444410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (CID 11237863) is 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is C[C@@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The InChIKey is FXHJZKJQENSKRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-20(19-32(25-7-2-3-12-29-25)27(33)21-8-10-22(28)11-9-21)30-13-15-31(16-14-30)23-5-4-6-24-26(23)35-18-17-34-24/h2-12,20H,13-19H2,1H3/t20-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide has a molecular weight of 493.01 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 11237863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).