N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide

C28H39N3OS — CID 67827211

IUPACN-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(C(C)CC(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C28H39N3OS/c1-20(2)13-14-29-28(32)23-11-12-27-25(18-23)31(24-9-5-6-10-26(24)33-27)22(4)17-21(3)19-30-15-7-8-16-30/h5-6,9-12,18,20-22H,7-8,13-17,19H2,1-4H3,(H,29,32)
InChIKeyPJHUIRVZGLSKCO-UHFFFAOYSA-N
MW465.71 g/mol
LogP6.58
Rot. Bonds9

About N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide

N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide (PubChem CID 67827211) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
PubChem CID67827211
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC NameN-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N(C(C)CC(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C28H39N3OS/c1-20(2)13-14-29-28(32)23-11-12-27-25(18-23)31(24-9-5-6-10-26(24)33-27)22(4)17-21(3)19-30-15-7-8-16-30/h5-6,9-12,18,20-22H,7-8,13-17,19H2,1-4H3,(H,29,32)
InChIKeyPJHUIRVZGLSKCO-UHFFFAOYSA-N
XLogP6.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide (CID 67827211) is N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N(C(C)CC(C)CN1CCCC1)c1ccccc1S2.
What is the InChIKey of N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide?
The InChIKey is PJHUIRVZGLSKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-20(2)13-14-29-28(32)23-11-12-27-25(18-23)31(24-9-5-6-10-26(24)33-27)22(4)17-21(3)19-30-15-7-8-16-30/h5-6,9-12,18,20-22H,7-8,13-17,19H2,1-4H3,(H,29,32).
What are the key properties of N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide?
N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide has a molecular weight of 465.71 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide is sourced from PubChem (CID 67827211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).