4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide

C29H29N5O5S — CID 17314891

IUPAC4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C29H29N5O5S/c1-18(2)21-8-10-26-23(15-21)31-28(39-26)20-5-3-19(4-6-20)17-30-29(40)32-27(35)22-7-9-24(25(16-22)34(36)37)33-11-13-38-14-12-33/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,30,32,35,40)
InChIKeyKYHNMWVPTGZAOM-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.17
Rot. Bonds7

About 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide

4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17314891) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID17314891
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C29H29N5O5S/c1-18(2)21-8-10-26-23(15-21)31-28(39-26)20-5-3-19(4-6-20)17-30-29(40)32-27(35)22-7-9-24(25(16-22)34(36)37)33-11-13-38-14-12-33/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,30,32,35,40)
InChIKeyKYHNMWVPTGZAOM-UHFFFAOYSA-N
XLogP5.17
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17112171
3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 17315253
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114927
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688208
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 124542262
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110870
4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858283
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167261
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314896
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314895
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114089
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 2979560

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17314891) is 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is KYHNMWVPTGZAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-18(2)21-8-10-26-23(15-21)31-28(39-26)20-5-3-19(4-6-20)17-30-29(40)32-27(35)22-7-9-24(25(16-22)34(36)37)33-11-13-38-14-12-33/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,30,32,35,40).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide?
4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 559.65 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17314891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).