N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide

C23H27N3O4S — CID 24782625

IUPACN-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)NC1CCO[C@H]1O
InChIInChI=1S/C23H27N3O4S/c1-13(2)11-18(22(28)25-16-9-10-30-23(16)29)26-21(27)14-7-8-20-17(12-14)24-15-5-3-4-6-19(15)31-20/h3-8,12-13,16,18,23-24,29H,9-11H2,1-2H3,(H,25,28)(H,26,27)/t16?,18-,23-/m1/s1
InChIKeyLHPCGJVWVCFFAG-PCUZUXEKSA-N
MW441.55 g/mol
LogP3.26
Rot. Bonds6

About N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide

N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide (PubChem CID 24782625) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
PubChem CID24782625
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)NC1CCO[C@H]1O
InChIInChI=1S/C23H27N3O4S/c1-13(2)11-18(22(28)25-16-9-10-30-23(16)29)26-21(27)14-7-8-20-17(12-14)24-15-5-3-4-6-19(15)31-20/h3-8,12-13,16,18,23-24,29H,9-11H2,1-2H3,(H,25,28)(H,26,27)/t16?,18-,23-/m1/s1
InChIKeyLHPCGJVWVCFFAG-PCUZUXEKSA-N
XLogP3.26
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-amino-1-[[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-10H-phenothiazine-2-carboxamide
CID 69117589
[(3S)-3-[[(2S)-4-methyl-2-(10H-phenothiazine-2-carbonylamino)pentanoyl]amino]oxolan-2-yl] 2-phenylacetate
CID 10231292
(2S)-N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[3-(10H-phenothiazin-2-yl)propanoylamino]pentanamide
CID 11421890
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxooxolan-3-yl]amino]pentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 10274936
N-[(2S)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 54417217
N-[1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 67698271
4-chloro-N-[1-[(2-hydroxyoxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 22444822
(2S)-N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]pentanamide
CID 11238764
N-[(2S)-1-[[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenoxazine-2-carboxamide
CID 69199050
(2S)-N-[(3S)-2-hydroxyoxolan-3-yl]-2-[[2-[[2-(10H-phenothiazin-2-yloxy)acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 11421647
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
benzyl N-[(2S)-2-[[(2S)-6-amino-2-(10H-phenothiazine-2-carbonylamino)hexanoyl]amino]-4-methylpentanoyl]-N-[(3S)-2-methoxyoxolan-3-yl]carbamate
CID 69117797

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide (CID 24782625) is N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide is CC(C)C[C@@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)NC1CCO[C@H]1O.
What is the InChIKey of N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide?
The InChIKey is LHPCGJVWVCFFAG-PCUZUXEKSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-13(2)11-18(22(28)25-16-9-10-30-23(16)29)26-21(27)14-7-8-20-17(12-14)24-15-5-3-4-6-19(15)31-20/h3-8,12-13,16,18,23-24,29H,9-11H2,1-2H3,(H,25,28)(H,26,27)/t16?,18-,23-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide?
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide is sourced from PubChem (CID 24782625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).