tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

C24H34N4O3S — CID 58208248

IUPACtert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCCN1CCCC1CNCc1ccc(C(=O)Cc2cscc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C24H34N4O3S/c1-5-28-10-6-7-19(28)14-25-12-17-8-9-20(26-13-17)22(29)11-18-15-32-16-21(18)27-23(30)31-24(2,3)4/h8-9,13,15-16,19,25H,5-7,10-12,14H2,1-4H3,(H,27,30)
InChIKeyCSCKCTOSAYUOAF-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208248) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
PubChem CID58208248
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCCN1CCCC1CNCc1ccc(C(=O)Cc2cscc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C24H34N4O3S/c1-5-28-10-6-7-19(28)14-25-12-17-8-9-20(26-13-17)22(29)11-18-15-32-16-21(18)27-23(30)31-24(2,3)4/h8-9,13,15-16,19,25H,5-7,10-12,14H2,1-4H3,(H,27,30)
InChIKeyCSCKCTOSAYUOAF-UHFFFAOYSA-N
XLogP4.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-[2-[5-[(4-morpholin-4-ylbutylamino)methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208295
tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208202
tert-butyl N-[4-[2-[5-[[cyclopentylcarbamoyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208150
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876
tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208093
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208056
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
tert-butyl N-[5-[(2-pyrrolidin-1-ylethylamino)methyl]-2-pyridinyl]carbamate
CID 150097350
tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208248) is tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is CCN1CCCC1CNCc1ccc(C(=O)Cc2cscc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The InChIKey is CSCKCTOSAYUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-5-28-10-6-7-19(28)14-25-12-17-8-9-20(26-13-17)22(29)11-18-15-32-16-21(18)27-23(30)31-24(2,3)4/h8-9,13,15-16,19,25H,5-7,10-12,14H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?
tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 458.63 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).