1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea

C25H28N6O3S — CID 3299498

IUPAC1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1noc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N6O3S/c1-17-20(21(29-34-17)23(32)27-28-25(35)26-2)24(33)31-15-13-30(14-16-31)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,13-16H2,1-2H3,(H,27,32)(H2,26,28,35)
InChIKeyQWMPUAYFWCJHHZ-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.27
Rot. Bonds5

About 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea

1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea (PubChem CID 3299498) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
PubChem CID3299498
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1noc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N6O3S/c1-17-20(21(29-34-17)23(32)27-28-25(35)26-2)24(33)31-15-13-30(14-16-31)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,13-16H2,1-2H3,(H,27,32)(H2,26,28,35)
InChIKeyQWMPUAYFWCJHHZ-UHFFFAOYSA-N
XLogP2.27
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(5-methyl-3-isoxazolyl)carbonyl]hydrazinecarbothioamide
CID 840953
4-[(4-Benzhydrylpiperazino)carbonyl]-5-methyl-3-isoxazolecarbohydrazide
CID 3464767
2-({4-[(4-benzhydrylpiperazino)carbonyl]-5-methyl-3-isoxazolyl}carbonyl)-N-(4-chlorophenyl)-1-hydrazinecarboxamide
CID 4220909
1-[(4-Fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
CID 8942322
(4-Benzhydrylpiperazin-1-yl)-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 49766527
N-(1-Benzylpiperidin-4-YL)-2-{3,4-dimethyl-7-oxo-6H,7H-[1,2]oxazolo[3,4-D]pyridazin-6-YL}acetamide
CID 53004697
3-N-benzyl-5-N-(1-phenylethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 68979200
N-(2-phenylethyl)-5-(1-phenylethylcarbamothioyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 87409841
1-[(5-Methyl-1,2-oxazole-3-carbonyl)amino]-3-(1-phenylethyl)thiourea
CID 4590135
(4-Benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 9041190
(4-Benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9041219
(4-Benzhydrylpiperazin-4-ium-1-yl)-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 9041235

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea (CID 3299498) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)c1noc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
The InChIKey is QWMPUAYFWCJHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-20(21(29-34-17)23(32)27-28-25(35)26-2)24(33)31-15-13-30(14-16-31)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,13-16H2,1-2H3,(H,27,32)(H2,26,28,35).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea has a molecular weight of 492.61 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 3299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).