2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine

C26H32N4S — CID 15925361

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine
SMILESC[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C3=NC4CCCCC4N3)cc21
InChIInChI=1S/C26H32N4S/c1-18(17-29-14-6-7-15-29)30-22-10-4-5-11-24(22)31-25-13-12-19(16-23(25)30)26-27-20-8-2-3-9-21(20)28-26/h4-5,10-13,16,18,20-21H,2-3,6-9,14-15,17H2,1H3,(H,27,28)/t18-,20?,21?/m1/s1
InChIKeyOZPOZSUSFYYXNT-KMFTYDHNSA-N
MW432.64 g/mol
LogP5.43
Rot. Bonds4

About 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine (PubChem CID 15925361) has the molecular formula C26H32N4S and a molecular weight of 432.64 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine
PubChem CID15925361
Molecular FormulaC26H32N4S
Molecular Weight432.64 g/mol
Exact Mass432.23
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine
SMILESC[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C3=NC4CCCCC4N3)cc21
InChIInChI=1S/C26H32N4S/c1-18(17-29-14-6-7-15-29)30-22-10-4-5-11-24(22)31-25-13-12-19(16-23(25)30)26-27-20-8-2-3-9-21(20)28-26/h4-5,10-13,16,18,20-21H,2-3,6-9,14-15,17H2,1H3,(H,27,28)/t18-,20?,21?/m1/s1
InChIKeyOZPOZSUSFYYXNT-KMFTYDHNSA-N
XLogP5.43
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine (CID 15925361) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine is C[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C3=NC4CCCCC4N3)cc21.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine?
The InChIKey is OZPOZSUSFYYXNT-KMFTYDHNSA-N. The full InChI is InChI=1S/C26H32N4S/c1-18(17-29-14-6-7-15-29)30-22-10-4-5-11-24(22)31-25-13-12-19(16-23(25)30)26-27-20-8-2-3-9-21(20)28-26/h4-5,10-13,16,18,20-21H,2-3,6-9,14-15,17H2,1H3,(H,27,28)/t18-,20?,21?/m1/s1.
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine has a molecular weight of 432.64 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine is sourced from PubChem (CID 15925361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).