tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C27H35N7O4S — CID 87637634

About tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 87637634) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 87637634
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCCC(NC(=O)Nc1nccs1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C27H35N7O4S/c1-27(2,3)38-26(37)32-21-10-7-6-9-20(21)30-23(35)22-13-12-18(17-29-22)19(11-8-15-34(4)5)31-24(36)33-25-28-14-16-39-25/h6-7,9-10,12-14,16-17,19H,8,11,15H2,1-5H3,(H,30,35)(H,32,37)(H2,28,31,33,36)
• InChIKey: DFQVYDKPLIUQIT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 87637634) is tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCCC(NC(=O)Nc1nccs1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is DFQVYDKPLIUQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-27(2,3)38-26(37)32-21-10-7-6-9-20(21)30-23(35)22-13-12-18(17-29-22)19(11-8-15-34(4)5)31-24(36)33-25-28-14-16-39-25/h6-7,9-10,12-14,16-17,19H,8,11,15H2,1-5H3,(H,30,35)(H,32,37)(H2,28,31,33,36).

What are the key properties of tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 87637634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).