tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate

C22H28FN3O3S — CID 141375813

IUPACtert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate
SMILESCc1nc(C(=O)N2C(C)CCCC2NC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H28FN3O3S/c1-13-7-6-8-17(25-21(28)29-22(3,4)5)26(13)20(27)18-19(30-14(2)24-18)15-9-11-16(23)12-10-15/h9-13,17H,6-8H2,1-5H3,(H,25,28)
InChIKeyBCAPJPGCCQSIDN-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate

tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate (PubChem CID 141375813) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate
PubChem CID141375813
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Nametert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate
SMILESCc1nc(C(=O)N2C(C)CCCC2NC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H28FN3O3S/c1-13-7-6-8-17(25-21(28)29-22(3,4)5)26(13)20(27)18-19(30-14(2)24-18)15-9-11-16(23)12-10-15/h9-13,17H,6-8H2,1-5H3,(H,25,28)
InChIKeyBCAPJPGCCQSIDN-UHFFFAOYSA-N
XLogP5.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate
CID 160976133
[2-[2-(5-chloropyrimidin-2-yl)ethyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 159447392
tert-butyl N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]carbamate
CID 67018260
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-(2,3,3-trimethylpiperidin-1-yl)methanone
CID 145079141
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017
tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 67158427
3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxamide
CID 67262611
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 68569244
2-(4-fluorophenoxy)-1-[4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 154872856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate (CID 141375813) is tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate is Cc1nc(C(=O)N2C(C)CCCC2NC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate?
The InChIKey is BCAPJPGCCQSIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-13-7-6-8-17(25-21(28)29-22(3,4)5)26(13)20(27)18-19(30-14(2)24-18)15-9-11-16(23)12-10-15/h9-13,17H,6-8H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate?
tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]carbamate is sourced from PubChem (CID 141375813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).