methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate

C23H31N5O3S — CID 173472466

IUPACmethyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate
SMILESC/N=C(/C(=O)C(N)=C(C)NNC(=S)N1CCC(C(=O)OC)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H31N5O3S/c1-14(26-27-23(32)28-11-9-16(10-12-28)22(30)31-3)19(24)21(29)20(25-2)18-8-7-15-5-4-6-17(15)13-18/h7-8,13,16,26H,4-6,9-12,24H2,1-3H3,(H,27,32)/b19-14?,25-20+
InChIKeyDHCLMPXIAMXJLP-ZZHKEVELSA-N
MW457.60 g/mol
LogP1.62
Rot. Bonds6

About methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate

methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate (PubChem CID 173472466) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate
PubChem CID173472466
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Namemethyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate
SMILESC/N=C(/C(=O)C(N)=C(C)NNC(=S)N1CCC(C(=O)OC)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H31N5O3S/c1-14(26-27-23(32)28-11-9-16(10-12-28)22(30)31-3)19(24)21(29)20(25-2)18-8-7-15-5-4-6-17(15)13-18/h7-8,13,16,26H,4-6,9-12,24H2,1-3H3,(H,27,32)/b19-14?,25-20+
InChIKeyDHCLMPXIAMXJLP-ZZHKEVELSA-N
XLogP1.62
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate (CID 173472466) is methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate is C/N=C(/C(=O)C(N)=C(C)NNC(=S)N1CCC(C(=O)OC)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is DHCLMPXIAMXJLP-ZZHKEVELSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-14(26-27-23(32)28-11-9-16(10-12-28)22(30)31-3)19(24)21(29)20(25-2)18-8-7-15-5-4-6-17(15)13-18/h7-8,13,16,26H,4-6,9-12,24H2,1-3H3,(H,27,32)/b19-14?,25-20+.
What are the key properties of methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate?
methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[3-amino-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimino-4-oxopent-2-en-2-yl]amino]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 173472466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).