N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide

C26H30N4O5S — CID 3215785

IUPACN-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC
InChIInChI=1S/C26H30N4O5S/c1-26(2,3)29-25(33)23(17-10-11-19(34-4)20(14-17)35-5)30(18-8-6-12-27-15-18)22(31)16-28-24(32)21-9-7-13-36-21/h6-15,23H,16H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyNPAUQSDYNZCPDZ-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.58
Rot. Bonds9

About N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215785) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215785
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC NameN-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC
InChIInChI=1S/C26H30N4O5S/c1-26(2,3)29-25(33)23(17-10-11-19(34-4)20(14-17)35-5)30(18-8-6-12-27-15-18)22(31)16-28-24(32)21-9-7-13-36-21/h6-15,23H,16H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyNPAUQSDYNZCPDZ-UHFFFAOYSA-N
XLogP3.58
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215785) is N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC.
What is the InChIKey of N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is NPAUQSDYNZCPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-26(2,3)29-25(33)23(17-10-11-19(34-4)20(14-17)35-5)30(18-8-6-12-27-15-18)22(31)16-28-24(32)21-9-7-13-36-21/h6-15,23H,16H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(tert-butylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).