N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide

C25H33N3O2S — CID 59258479

IUPACN-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1=CC2Nc3ccccc3SC2C=C1)C(=O)N[C@H]1CCCC1C
InChIInChI=1S/C25H33N3O2S/c1-15(2)13-21(25(30)27-18-9-6-7-16(18)3)28-24(29)17-11-12-23-20(14-17)26-19-8-4-5-10-22(19)31-23/h4-5,8,10-12,14-16,18,20-21,23,26H,6-7,9,13H2,1-3H3,(H,27,30)(H,28,29)/t16?,18-,20?,21-,23?/m0/s1
InChIKeySBSWKDWLFKEINO-MWNQNKNESA-N
MW439.63 g/mol
LogP4.27
Rot. Bonds6

About N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide

N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide (PubChem CID 59258479) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
PubChem CID59258479
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1=CC2Nc3ccccc3SC2C=C1)C(=O)N[C@H]1CCCC1C
InChIInChI=1S/C25H33N3O2S/c1-15(2)13-21(25(30)27-18-9-6-7-16(18)3)28-24(29)17-11-12-23-20(14-17)26-19-8-4-5-10-22(19)31-23/h4-5,8,10-12,14-16,18,20-21,23,26H,6-7,9,13H2,1-3H3,(H,27,30)(H,28,29)/t16?,18-,20?,21-,23?/m0/s1
InChIKeySBSWKDWLFKEINO-MWNQNKNESA-N
XLogP4.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
CID 59258476
ethane;N-[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
CID 143112455
N-(2-methylcyclohexyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 4079995
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
2-methyl-N-[4-methyl-1-[(2-methylpiperidin-3-yl)amino]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 120577941
(2S)-2-amino-4-methyl-N-(2-methylcyclopentyl)pentanamide
CID 63281509
N-[(2R)-1-[[(2R)-2-hydroxyoxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-10H-phenothiazine-2-carboxamide
CID 24782625
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608091
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
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329320
N-[(1R,2R)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329319

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide (CID 59258479) is N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide is CC(C)C[C@H](NC(=O)C1=CC2Nc3ccccc3SC2C=C1)C(=O)N[C@H]1CCCC1C.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The InChIKey is SBSWKDWLFKEINO-MWNQNKNESA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-15(2)13-21(25(30)27-18-9-6-7-16(18)3)28-24(29)17-11-12-23-20(14-17)26-19-8-4-5-10-22(19)31-23/h4-5,8,10-12,14-16,18,20-21,23,26H,6-7,9,13H2,1-3H3,(H,27,30)(H,28,29)/t16?,18-,20?,21-,23?/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(1S)-2-methylcyclopentyl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide is sourced from PubChem (CID 59258479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).