N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide

C32H35N5O3S — CID 59450076

IUPACN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
SMILESCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C32H35N5O3S/c1-22-19-26(30-20-34-31(36-30)29-3-2-14-33-29)10-13-28(22)24-6-8-25(9-7-24)32(38)35-27-11-4-23(5-12-27)21-37-15-17-41(39,40)18-16-37/h4-13,19-20,29,33H,2-3,14-18,21H2,1H3,(H,34,36)(H,35,38)/t29-/m0/s1
InChIKeyRZKCSASQIFJAKB-LJAQVGFWSA-N
MW569.73 g/mol
LogP4.96
Rot. Bonds7

About N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide (PubChem CID 59450076) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
PubChem CID59450076
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC NameN-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
SMILESCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C32H35N5O3S/c1-22-19-26(30-20-34-31(36-30)29-3-2-14-33-29)10-13-28(22)24-6-8-25(9-7-24)32(38)35-27-11-4-23(5-12-27)21-37-15-17-41(39,40)18-16-37/h4-13,19-20,29,33H,2-3,14-18,21H2,1H3,(H,34,36)(H,35,38)/t29-/m0/s1
InChIKeyRZKCSASQIFJAKB-LJAQVGFWSA-N
XLogP4.96
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide with MolForge

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Related Compounds

(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 46873074
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 59822356
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 46872962
4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 68646424
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
methyl N-[1-[3-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90723495
4-[5-(cyclopropanecarbonylamino)-2-[3-(dimethylamino)propoxy]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588921
6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
CID 66620578
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 2812630

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide?
The IUPAC name of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide (CID 59450076) is N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide is Cc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1.
What is the InChIKey of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide?
The InChIKey is RZKCSASQIFJAKB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-22-19-26(30-20-34-31(36-30)29-3-2-14-33-29)10-13-28(22)24-6-8-25(9-7-24)32(38)35-27-11-4-23(5-12-27)21-37-15-17-41(39,40)18-16-37/h4-13,19-20,29,33H,2-3,14-18,21H2,1H3,(H,34,36)(H,35,38)/t29-/m0/s1.
What are the key properties of N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide?
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide has a molecular weight of 569.73 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 59450076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).