benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate

C29H26F2N4O3S — CID 18521801

IUPACbenzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESNc1nc(Nc2ccc(N3CCC(C(=O)OCc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C29H26F2N4O3S/c30-22-7-4-8-23(31)24(22)25(36)26-27(32)34-29(39-26)33-20-9-11-21(12-10-20)35-15-13-19(14-16-35)28(37)38-17-18-5-2-1-3-6-18/h1-12,19H,13-17,32H2,(H,33,34)
InChIKeyVLOBVRVECPMWOR-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.94
Rot. Bonds8

About benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate

benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 18521801) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate
PubChem CID18521801
Molecular FormulaC29H26F2N4O3S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Namebenzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate
SMILESNc1nc(Nc2ccc(N3CCC(C(=O)OCc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C29H26F2N4O3S/c30-22-7-4-8-23(31)24(22)25(36)26-27(32)34-29(39-26)33-20-9-11-21(12-10-20)35-15-13-19(14-16-35)28(37)38-17-18-5-2-1-3-6-18/h1-12,19H,13-17,32H2,(H,33,34)
InChIKeyVLOBVRVECPMWOR-UHFFFAOYSA-N
XLogP5.94
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate (CID 18521801) is benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate is Nc1nc(Nc2ccc(N3CCC(C(=O)OCc4ccccc4)CC3)cc2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is VLOBVRVECPMWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c30-22-7-4-8-23(31)24(22)25(36)26-27(32)34-29(39-26)33-20-9-11-21(12-10-20)35-15-13-19(14-16-35)28(37)38-17-18-5-2-1-3-6-18/h1-12,19H,13-17,32H2,(H,33,34).
What are the key properties of benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate?
benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 18521801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).