tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate

C23H27ClFN3O4S — CID 55868367

IUPACtert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClFN3O4S/c1-13-11-18(27-20(29)16-6-5-14(25)12-17(16)24)33-19(13)21(30)28-9-7-15(8-10-28)26-22(31)32-23(2,3)4/h5-6,11-12,15H,7-10H2,1-4H3,(H,26,31)(H,27,29)
InChIKeyTYUGNWDKEYDUHF-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate (PubChem CID 55868367) has the molecular formula C23H27ClFN3O4S and a molecular weight of 496.00 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
PubChem CID55868367
Molecular FormulaC23H27ClFN3O4S
Molecular Weight496.00 g/mol
Exact Mass495.14
IUPAC Nametert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClFN3O4S/c1-13-11-18(27-20(29)16-6-5-14(25)12-17(16)24)33-19(13)21(30)28-9-7-15(8-10-28)26-22(31)32-23(2,3)4/h5-6,11-12,15H,7-10H2,1-4H3,(H,26,31)(H,27,29)
InChIKeyTYUGNWDKEYDUHF-UHFFFAOYSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55789096
2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55921870
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
CID 118423977
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]carbamate
CID 171905751
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
N-[5-[4-(acetamidomethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-2-chlorobenzamide
CID 55844141
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55875363
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 78894139
N-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46461988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate (CID 55868367) is tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is TYUGNWDKEYDUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4S/c1-13-11-18(27-20(29)16-6-5-14(25)12-17(16)24)33-19(13)21(30)28-9-7-15(8-10-28)26-22(31)32-23(2,3)4/h5-6,11-12,15H,7-10H2,1-4H3,(H,26,31)(H,27,29).
What are the key properties of tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 496.00 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55868367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).