10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide

C25H33N3OS — CID 67927898

IUPAC10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N([C@H](C)CC1CCCCCN1)c1ccccc1S2
InChIInChI=1S/C25H33N3OS/c1-3-14-27-25(29)19-12-13-24-22(17-19)28(21-10-6-7-11-23(21)30-24)18(2)16-20-9-5-4-8-15-26-20/h6-7,10-13,17-18,20,26H,3-5,8-9,14-16H2,1-2H3,(H,27,29)/t18-,20?/m1/s1
InChIKeyKGDJLXSICSSMFE-QSVWIEALSA-N
MW423.63 g/mol
LogP5.74
Rot. Bonds6

About 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide

10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide (PubChem CID 67927898) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide.

Molecular Properties

Compound Name10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
PubChem CID67927898
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N([C@H](C)CC1CCCCCN1)c1ccccc1S2
InChIInChI=1S/C25H33N3OS/c1-3-14-27-25(29)19-12-13-24-22(17-19)28(21-10-6-7-11-23(21)30-24)18(2)16-20-9-5-4-8-15-26-20/h6-7,10-13,17-18,20,26H,3-5,8-9,14-16H2,1-2H3,(H,27,29)/t18-,20?/m1/s1
InChIKeyKGDJLXSICSSMFE-QSVWIEALSA-N
XLogP5.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The IUPAC name of 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide (CID 67927898) is 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide.
What is the SMILES notation for 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The canonical SMILES for 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide is CCCNC(=O)c1ccc2c(c1)N([C@H](C)CC1CCCCCN1)c1ccccc1S2.
What is the InChIKey of 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
The InChIKey is KGDJLXSICSSMFE-QSVWIEALSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-3-14-27-25(29)19-12-13-24-22(17-19)28(21-10-6-7-11-23(21)30-24)18(2)16-20-9-5-4-8-15-26-20/h6-7,10-13,17-18,20,26H,3-5,8-9,14-16H2,1-2H3,(H,27,29)/t18-,20?/m1/s1.
What are the key properties of 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide?
10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide has a molecular weight of 423.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R)-1-(azepan-2-yl)propan-2-yl]-N-propylphenothiazine-2-carboxamide is sourced from PubChem (CID 67927898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).