(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide

C28H34FN5O4S — CID 90703002

IUPAC(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide
SMILESCNCCN(C)C(=O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21)C(=O)CF
InChIInChI=1S/C28H34FN5O4S/c1-30-14-16-32(2)26(36)17-19(23(35)18-29)31-27(37)22-11-7-8-15-33(22)28(38)34-20-9-3-5-12-24(20)39-25-13-6-4-10-21(25)34/h3-6,9-10,12-13,19,22,30H,7-8,11,14-18H2,1-2H3,(H,31,37)/t19-,22-/m0/s1
InChIKeyLEXDPISYFJEAHL-UGKGYDQZSA-N
MW555.68 g/mol
LogP3.36
Rot. Bonds9

About (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide

(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide (PubChem CID 90703002) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide
PubChem CID90703002
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC Name(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide
SMILESCNCCN(C)C(=O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21)C(=O)CF
InChIInChI=1S/C28H34FN5O4S/c1-30-14-16-32(2)26(36)17-19(23(35)18-29)31-27(37)22-11-7-8-15-33(22)28(38)34-20-9-3-5-12-24(20)39-25-13-6-4-10-21(25)34/h3-6,9-10,12-13,19,22,30H,7-8,11,14-18H2,1-2H3,(H,31,37)/t19-,22-/m0/s1
InChIKeyLEXDPISYFJEAHL-UGKGYDQZSA-N
XLogP3.36
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide (CID 90703002) is (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide is CNCCN(C)C(=O)C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)N1c2ccccc2Sc2ccccc21)C(=O)CF.
What is the InChIKey of (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide?
The InChIKey is LEXDPISYFJEAHL-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-30-14-16-32(2)26(36)17-19(23(35)18-29)31-27(37)22-11-7-8-15-33(22)28(38)34-20-9-3-5-12-24(20)39-25-13-6-4-10-21(25)34/h3-6,9-10,12-13,19,22,30H,7-8,11,14-18H2,1-2H3,(H,31,37)/t19-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide?
(2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-fluoro-1-[methyl-[2-(methylamino)ethyl]amino]-1,4-dioxopentan-3-yl]-1-(phenothiazine-10-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 90703002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).