1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea

C53H58N10O3S2 — CID 123205186

About 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea

1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea (PubChem CID 123205186) has the molecular formula C53H58N10O3S2 and a molecular weight of 947.25 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea
• PubChem CID: 123205186
• Molecular Formula: C53H58N10O3S2
• Molecular Weight: 947.25 g/mol
• Exact Mass: 946.41
• IUPAC Name: 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea
• SMILES: CC1=CN=C(N)CC1c1nc(C)sc1C1=CC(NC(=O)Nc2ccc(COCCNc3cc(-c4nc(C(C)(C)C)sc4-c4cccc(NC(=O)Nc5ccc(C)cc5)c4)ccn3)cc2)C(C)C=C1
• InChI: InChI=1S/C53H58N10O3S2/c1-31-11-17-39(18-12-31)59-51(64)61-41-10-8-9-37(25-41)48-46(63-50(68-48)53(5,6)7)36-21-22-55-45(27-36)56-23-24-66-30-35-14-19-40(20-15-35)60-52(65)62-43-26-38(16-13-32(43)2)49-47(58-34(4)67-49)42-28-44(54)57-29-33(42)3/h8-22,25-27,29,32,42-43H,23-24,28,30H2,1-7H3,(H2,54,57)(H,55,56)(H2,59,61,64)(H2,60,62,65)
• InChIKey: ZVTNPIBFMDRFIK-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 180.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.25
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea?

The IUPAC name of 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea (CID 123205186) is 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea.

What is the SMILES notation for 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea?

The canonical SMILES for 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea is CC1=CN=C(N)CC1c1nc(C)sc1C1=CC(NC(=O)Nc2ccc(COCCNc3cc(-c4nc(C(C)(C)C)sc4-c4cccc(NC(=O)Nc5ccc(C)cc5)c4)ccn3)cc2)C(C)C=C1.

What is the InChIKey of 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea?

The InChIKey is ZVTNPIBFMDRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N10O3S2/c1-31-11-17-39(18-12-31)59-51(64)61-41-10-8-9-37(25-41)48-46(63-50(68-48)53(5,6)7)36-21-22-55-45(27-36)56-23-24-66-30-35-14-19-40(20-15-35)60-52(65)62-43-26-38(16-13-32(43)2)49-47(58-34(4)67-49)42-28-44(54)57-29-33(42)3/h8-22,25-27,29,32,42-43H,23-24,28,30H2,1-7H3,(H2,54,57)(H,55,56)(H2,59,61,64)(H2,60,62,65).

What are the key properties of 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea?

1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea has a molecular weight of 947.25 g/mol, XLogP of 12.04, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-amino-5-methyl-3,4-dihydropyridin-4-yl)-2-methyl-1,3-thiazol-5-yl]-6-methylcyclohexa-2,4-dien-1-yl]-3-[4-[2-[[4-[2-tert-butyl-5-[3-[(4-methylphenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]-2-pyridinyl]amino]ethoxymethyl]phenyl]urea is sourced from PubChem (CID 123205186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).