N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

C22H28N4O2S2 — CID 20921288

IUPACN-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCCCSCCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1
InChIInChI=1S/C22H28N4O2S2/c1-2-13-29-14-4-11-23-20(27)16-17-6-8-18(9-7-17)25-22(28)26-12-15-30-21-19(26)5-3-10-24-21/h3,5-10H,2,4,11-16H2,1H3,(H,23,27)(H,25,28)
InChIKeyTVRVTIJLAVTNMO-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.42
Rot. Bonds9

About N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide

N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (PubChem CID 20921288) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
PubChem CID20921288
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
SMILESCCCSCCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1
InChIInChI=1S/C22H28N4O2S2/c1-2-13-29-14-4-11-23-20(27)16-17-6-8-18(9-7-17)25-22(28)26-12-15-30-21-19(26)5-3-10-24-21/h3,5-10H,2,4,11-16H2,1H3,(H,23,27)(H,25,28)
InChIKeyTVRVTIJLAVTNMO-UHFFFAOYSA-N
XLogP4.42
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921259
N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921257
N-[4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921266
N-[4-(3-ethoxypropylcarbamoyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921101
N-[4-[2-(2-chloro-4-methylanilino)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921260
N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921300
N-(2-ethylphenyl)-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20920690
N-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921295
N-[4-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 92691885
N-[4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 92691884
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921120
N-[3-(butan-2-ylcarbamoyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20921133

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The IUPAC name of N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide (CID 20921288) is N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide.
What is the SMILES notation for N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The canonical SMILES for N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is CCCSCCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1.
What is the InChIKey of N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
The InChIKey is TVRVTIJLAVTNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-2-13-29-14-4-11-23-20(27)16-17-6-8-18(9-7-17)25-22(28)26-12-15-30-21-19(26)5-3-10-24-21/h3,5-10H,2,4,11-16H2,1H3,(H,23,27)(H,25,28).
What are the key properties of N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide?
N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(3-propylsulfanylpropylamino)ethyl]phenyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide is sourced from PubChem (CID 20921288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).