tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C27H33N3O3S — CID 58001948

IUPACtert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(-c3cc4ccccc4s3)c2)CC1
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)33-26(32)30-17-19-10-8-18(9-11-19)16-29-25(31)21-12-13-28-22(14-21)24-15-20-6-4-5-7-23(20)34-24/h4-7,12-15,18-19H,8-11,16-17H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyHWPCGNLJZBBNJA-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 58001948) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID58001948
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Nametert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(-c3cc4ccccc4s3)c2)CC1
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)33-26(32)30-17-19-10-8-18(9-11-19)16-29-25(31)21-12-13-28-22(14-21)24-15-20-6-4-5-7-23(20)34-24/h4-7,12-15,18-19H,8-11,16-17H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyHWPCGNLJZBBNJA-UHFFFAOYSA-N
XLogP6.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 58001948) is tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2ccnc(-c3cc4ccccc4s3)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is HWPCGNLJZBBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-27(2,3)33-26(32)30-17-19-10-8-18(9-11-19)16-29-25(31)21-12-13-28-22(14-21)24-15-20-6-4-5-7-23(20)34-24/h4-7,12-15,18-19H,8-11,16-17H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 479.65 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-(1-benzothiophen-2-yl)pyridine-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).