tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

C27H35N7O4S — CID 67054308

IUPACtert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
SMILESCN(C)CCC(NC(=O)NCc1ccncc1)c1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C27H35N7O4S/c1-27(2,3)38-26(37)33-23-17-39-16-22(23)31-24(35)21-7-6-19(15-29-21)20(10-13-34(4)5)32-25(36)30-14-18-8-11-28-12-9-18/h6-9,11-12,15-17,20H,10,13-14H2,1-5H3,(H,31,35)(H,33,37)(H2,30,32,36)
InChIKeyAQCFRGFRZTUASY-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.63
Rot. Bonds10

About tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate

tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (PubChem CID 67054308) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
PubChem CID67054308
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Nametert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
SMILESCN(C)CCC(NC(=O)NCc1ccncc1)c1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C27H35N7O4S/c1-27(2,3)38-26(37)33-23-17-39-16-22(23)31-24(35)21-7-6-19(15-29-21)20(10-13-34(4)5)32-25(36)30-14-18-8-11-28-12-9-18/h6-9,11-12,15-17,20H,10,13-14H2,1-5H3,(H,31,35)(H,33,37)(H2,30,32,36)
InChIKeyAQCFRGFRZTUASY-UHFFFAOYSA-N
XLogP4.63
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68963555
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68555285
N-(4-aminothiophen-3-yl)-5-[3-(dimethylamino)-1-[(3-methoxyphenyl)methylcarbamoylamino]propyl]pyridine-2-carboxamide
CID 67054273
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87637634
tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054141
tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
CID 68807797
tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-(furan-2-ylmethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054163
tert-butyl N-[4-[[5-[[2-(dimethylamino)ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054478
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87638720
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68560109

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate (CID 67054308) is tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is CN(C)CCC(NC(=O)NCc1ccncc1)c1ccc(C(=O)Nc2cscc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?
The InChIKey is AQCFRGFRZTUASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-27(2,3)38-26(37)33-23-17-39-16-22(23)31-24(35)21-7-6-19(15-29-21)20(10-13-34(4)5)32-25(36)30-14-18-8-11-28-12-9-18/h6-9,11-12,15-17,20H,10,13-14H2,1-5H3,(H,31,35)(H,33,37)(H2,30,32,36).
What are the key properties of tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate?
tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate is sourced from PubChem (CID 67054308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).