1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

C29H30ClN5OS — CID 59714024

IUPAC1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C29H30ClN5OS/c1-34-25-13-12-22(30)18-24(25)26(21-10-6-3-7-11-21)32-27(28(34)36)33-29(37)31-23-14-16-35(17-15-23)19-20-8-4-2-5-9-20/h2-13,18,23,27H,14-17,19H2,1H3,(H2,31,33,37)
InChIKeyQAOPOHAMGZDWNB-UHFFFAOYSA-N
MW532.11 g/mol
LogP4.61
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 59714024) has the molecular formula C29H30ClN5OS and a molecular weight of 532.11 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID59714024
Molecular FormulaC29H30ClN5OS
Molecular Weight532.11 g/mol
Exact Mass531.19
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C29H30ClN5OS/c1-34-25-13-12-22(30)18-24(25)26(21-10-6-3-7-11-21)32-27(28(34)36)33-29(37)31-23-14-16-35(17-15-23)19-20-8-4-2-5-9-20/h2-13,18,23,27H,14-17,19H2,1H3,(H2,31,33,37)
InChIKeyQAOPOHAMGZDWNB-UHFFFAOYSA-N
XLogP4.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 59714024) is 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CN1C(=O)C(NC(=S)NC2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is QAOPOHAMGZDWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5OS/c1-34-25-13-12-22(30)18-24(25)26(21-10-6-3-7-11-21)32-27(28(34)36)33-29(37)31-23-14-16-35(17-15-23)19-20-8-4-2-5-9-20/h2-13,18,23,27H,14-17,19H2,1H3,(H2,31,33,37).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 532.11 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 59714024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).