N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide

C24H31N3O3S — CID 59258476

IUPACN-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]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]1CCO[C@@H]1C
InChIInChI=1S/C24H31N3O3S/c1-14(2)12-20(24(29)26-17-10-11-30-15(17)3)27-23(28)16-8-9-22-19(13-16)25-18-6-4-5-7-21(18)31-22/h4-9,13-15,17,19-20,22,25H,10-12H2,1-3H3,(H,26,29)(H,27,28)/t15-,17+,19?,20-,22?/m1/s1
InChIKeyLCISPVUSRWHBHL-OJQIEBENSA-N
MW441.60 g/mol
LogP3.26
Rot. Bonds6

About N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide

N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide (PubChem CID 59258476) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide
PubChem CID59258476
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]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]1CCO[C@@H]1C
InChIInChI=1S/C24H31N3O3S/c1-14(2)12-20(24(29)26-17-10-11-30-15(17)3)27-23(28)16-8-9-22-19(13-16)25-18-6-4-5-7-21(18)31-22/h4-9,13-15,17,19-20,22,25H,10-12H2,1-3H3,(H,26,29)(H,27,28)/t15-,17+,19?,20-,22?/m1/s1
InChIKeyLCISPVUSRWHBHL-OJQIEBENSA-N
XLogP3.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The IUPAC name of 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) is N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The canonical SMILES for N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]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]1CCO[C@@H]1C.
What is the InChIKey of N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
The InChIKey is LCISPVUSRWHBHL-OJQIEBENSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-14(2)12-20(24(29)26-17-10-11-30-15(17)3)27-23(28)16-8-9-22-19(13-16)25-18-6-4-5-7-21(18)31-22/h4-9,13-15,17,19-20,22,25H,10-12H2,1-3H3,(H,26,29)(H,27,28)/t15-,17+,19?,20-,22?/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide?
N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-[[(2R,3S)-2-methyloxolan-3-yl]amino]-1-oxopentan-2-yl]-10,10a-dihydro-4aH-phenothiazine-2-carboxamide is sourced from PubChem (CID 59258476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).