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Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate

C30H37ClN4O3S — CID 155026218

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(-c3cc(-c4ccnc(C(C)(C)C)c4)cs3)c(Cl)c2)CC1
InChIInChI=1S/C30H37ClN4O3S/c1-29(2,3)26-16-19(9-12-32-26)20-15-25(39-18-20)23-8-7-22(17-24(23)31)34-27(36)33-21-10-13-35(14-11-21)28(37)38-30(4,5)6/h7-9,12,15-18,21H,10-11,13-14H2,1-6H3,(H2,33,34,36)
InChIKeyANKSHMRNZGRCRY-UHFFFAOYSA-N
MW569.17 g/mol
LogP7.95
Rot. Bonds4

About Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate

Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 155026218) has the molecular formula C30H37ClN4O3S and a molecular weight of 569.17 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID155026218
Molecular FormulaC30H37ClN4O3S
Molecular Weight569.17 g/mol
Exact Mass568.23
IUPAC Nametert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(-c3cc(-c4ccnc(C(C)(C)C)c4)cs3)c(Cl)c2)CC1
InChIInChI=1S/C30H37ClN4O3S/c1-29(2,3)26-16-19(9-12-32-26)20-15-25(39-18-20)23-8-7-22(17-24(23)31)34-27(36)33-21-10-13-35(14-11-21)28(37)38-30(4,5)6/h7-9,12,15-18,21H,10-11,13-14H2,1-6H3,(H2,33,34,36)
InChIKeyANKSHMRNZGRCRY-UHFFFAOYSA-N
XLogP7.95
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate (CID 155026218) is tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2ccc(-c3cc(-c4ccnc(C(C)(C)C)c4)cs3)c(Cl)c2)CC1.
What is the InChIKey of Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is ANKSHMRNZGRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3S/c1-29(2,3)26-16-19(9-12-32-26)20-15-25(39-18-20)23-8-7-22(17-24(23)31)34-27(36)33-21-10-13-35(14-11-21)28(37)38-30(4,5)6/h7-9,12,15-18,21H,10-11,13-14H2,1-6H3,(H2,33,34,36).
What are the key properties of Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate?
Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 569.17 g/mol, XLogP of 7.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 155026218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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