1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea

C44H45F6N9O3S2 — CID 156518033

IUPAC1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
SMILESCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCN(C)c4ccc(N(C(N)=O)c5nc(-c6ccc(C)nc6)cs5)cc4C(F)(F)F)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C44H45F6N9O3S2/c1-4-5-20-62-38-18-16-32(22-34(38)44(48,49)50)59(40(52)61)42-56-36(26-64-42)29-13-14-30(54-24-29)10-8-6-7-9-19-57(3)37-17-15-31(21-33(37)43(45,46)47)58(39(51)60)41-55-35(25-63-41)28-12-11-27(2)53-23-28/h11-18,21-26H,4-10,19-20H2,1-3H3,(H2,51,60)(H2,52,61)
InChIKeyBRNGLWASZSCVGO-UHFFFAOYSA-N
MW926.03 g/mol
LogP11.92
Rot. Bonds18

About 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea

1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea (PubChem CID 156518033) has the molecular formula C44H45F6N9O3S2 and a molecular weight of 926.03 g/mol. Its IUPAC name is 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
PubChem CID156518033
Molecular FormulaC44H45F6N9O3S2
Molecular Weight926.03 g/mol
Exact Mass925.30
IUPAC Name1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea
SMILESCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCN(C)c4ccc(N(C(N)=O)c5nc(-c6ccc(C)nc6)cs5)cc4C(F)(F)F)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C44H45F6N9O3S2/c1-4-5-20-62-38-18-16-32(22-34(38)44(48,49)50)59(40(52)61)42-56-36(26-64-42)29-13-14-30(54-24-29)10-8-6-7-9-19-57(3)37-17-15-31(21-33(37)43(45,46)47)58(39(51)60)41-55-35(25-63-41)28-12-11-27(2)53-23-28/h11-18,21-26H,4-10,19-20H2,1-3H3,(H2,51,60)(H2,52,61)
InChIKeyBRNGLWASZSCVGO-UHFFFAOYSA-N
XLogP11.92
TPSA156.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.03
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea (CID 156518033) is 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea is CCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(CCCCCCN(C)c4ccc(N(C(N)=O)c5nc(-c6ccc(C)nc6)cs5)cc4C(F)(F)F)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
The InChIKey is BRNGLWASZSCVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F6N9O3S2/c1-4-5-20-62-38-18-16-32(22-34(38)44(48,49)50)59(40(52)61)42-56-36(26-64-42)29-13-14-30(54-24-29)10-8-6-7-9-19-57(3)37-17-15-31(21-33(37)43(45,46)47)58(39(51)60)41-55-35(25-63-41)28-12-11-27(2)53-23-28/h11-18,21-26H,4-10,19-20H2,1-3H3,(H2,51,60)(H2,52,61).
What are the key properties of 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea?
1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea has a molecular weight of 926.03 g/mol, XLogP of 11.92, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]hexyl-methylamino]-3-(trifluoromethyl)phenyl]-1-[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 156518033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).