4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide

C32H35N5O5S2 — CID 71044205

IUPAC4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1=NC(c2cccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)c2)CS1
InChIInChI=1S/C32H35N5O5S2/c38-30(33-26-6-4-23(5-7-26)21-36-14-18-44(40,41)19-15-36)25-3-1-2-24(20-25)29-22-43-32(35-29)31(39)34-27-8-10-28(11-9-27)37-12-16-42-17-13-37/h1-11,20,29H,12-19,21-22H2,(H,33,38)(H,34,39)
InChIKeyQPUJNCSAMWUIOS-UHFFFAOYSA-N
MW633.80 g/mol
LogP3.83
Rot. Bonds8

About 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide

4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide (PubChem CID 71044205) has the molecular formula C32H35N5O5S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide
PubChem CID71044205
Molecular FormulaC32H35N5O5S2
Molecular Weight633.80 g/mol
Exact Mass633.21
IUPAC Name4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1=NC(c2cccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)c2)CS1
InChIInChI=1S/C32H35N5O5S2/c38-30(33-26-6-4-23(5-7-26)21-36-14-18-44(40,41)19-15-36)25-3-1-2-24(20-25)29-22-43-32(35-29)31(39)34-27-8-10-28(11-9-27)37-12-16-42-17-13-37/h1-11,20,29H,12-19,21-22H2,(H,33,38)(H,34,39)
InChIKeyQPUJNCSAMWUIOS-UHFFFAOYSA-N
XLogP3.83
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.80
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-thiazol-4-yl]benzamide
CID 25164687
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
N-[3-[[4-(morpholin-4-ylmethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 78804636
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 2812630
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
N-(4-morpholin-4-ylphenyl)-4-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazole-2-carboxamide
CID 25165292
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N-[4-(1-adamantyl)phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 38016726
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide (CID 71044205) is 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)C1=NC(c2cccc(C(=O)Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)c2)CS1.
What is the InChIKey of 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide?
The InChIKey is QPUJNCSAMWUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5S2/c38-30(33-26-6-4-23(5-7-26)21-36-14-18-44(40,41)19-15-36)25-3-1-2-24(20-25)29-22-43-32(35-29)31(39)34-27-8-10-28(11-9-27)37-12-16-42-17-13-37/h1-11,20,29H,12-19,21-22H2,(H,33,38)(H,34,39).
What are the key properties of 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide?
4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide has a molecular weight of 633.80 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 71044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).