2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile

C25H23N3S — CID 146538291

IUPAC2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile
SMILESN#CCC1CC=CN=C1C1=C(N2c3ccccc3S[C@H]3C=CC=CC32)C=CCC1
InChIInChI=1S/C25H23N3S/c26-16-15-18-8-7-17-27-25(18)19-9-1-2-10-20(19)28-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)28/h2-7,10-14,17-18,21,23H,1,8-9,15H2/t18?,21?,23-/m0/s1
InChIKeyJWWHEYINJDKDIQ-HCPAQRILSA-N
MW397.55 g/mol
LogP5.95
Rot. Bonds3

About 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile

2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile (PubChem CID 146538291) has the molecular formula C25H23N3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile
PubChem CID146538291
Molecular FormulaC25H23N3S
Molecular Weight397.55 g/mol
Exact Mass397.16
IUPAC Name2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile
SMILESN#CCC1CC=CN=C1C1=C(N2c3ccccc3S[C@H]3C=CC=CC32)C=CCC1
InChIInChI=1S/C25H23N3S/c26-16-15-18-8-7-17-27-25(18)19-9-1-2-10-20(19)28-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)28/h2-7,10-14,17-18,21,23H,1,8-9,15H2/t18?,21?,23-/m0/s1
InChIKeyJWWHEYINJDKDIQ-HCPAQRILSA-N
XLogP5.95
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile (CID 146538291) is 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile is N#CCC1CC=CN=C1C1=C(N2c3ccccc3S[C@H]3C=CC=CC32)C=CCC1.
What is the InChIKey of 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile?
The InChIKey is JWWHEYINJDKDIQ-HCPAQRILSA-N. The full InChI is InChI=1S/C25H23N3S/c26-16-15-18-8-7-17-27-25(18)19-9-1-2-10-20(19)28-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)28/h2-7,10-14,17-18,21,23H,1,8-9,15H2/t18?,21?,23-/m0/s1.
What are the key properties of 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile?
2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile has a molecular weight of 397.55 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4aS)-4a,10a-dihydrophenothiazin-10-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridin-3-yl]acetonitrile is sourced from PubChem (CID 146538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).