tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate

C36H39N5O3S — CID 166686882

About tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate (PubChem CID 166686882) has the molecular formula C36H39N5O3S and a molecular weight of 621.81 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate
• PubChem CID: 166686882
• Molecular Formula: C36H39N5O3S
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.28
• IUPAC Name: tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1(c2cccc(C(=O)NCC(Nc3nc(-c4cccc(-c5ccncc5)c4)cs3)=C3CCC3)c2)CC1
• InChI: InChI=1S/C36H39N5O3S/c1-35(2,3)44-34(43)39-23-36(15-16-36)29-12-6-11-28(20-29)32(42)38-21-30(25-7-4-8-25)40-33-41-31(22-45-33)27-10-5-9-26(19-27)24-13-17-37-18-14-24/h5-6,9-14,17-20,22H,4,7-8,15-16,21,23H2,1-3H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: BWOCTLYGGQYTJU-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate (CID 166686882) is tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(C(=O)NCC(Nc3nc(-c4cccc(-c5ccncc5)c4)cs3)=C3CCC3)c2)CC1.

What is the InChIKey of tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate?

The InChIKey is BWOCTLYGGQYTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O3S/c1-35(2,3)44-34(43)39-23-36(15-16-36)29-12-6-11-28(20-29)32(42)38-21-30(25-7-4-8-25)40-33-41-31(22-45-33)27-10-5-9-26(19-27)24-13-17-37-18-14-24/h5-6,9-14,17-20,22H,4,7-8,15-16,21,23H2,1-3H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate?

tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate has a molecular weight of 621.81 g/mol, XLogP of 7.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-[[2-cyclobutylidene-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 166686882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).