N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide

C25H31N3O4S2 — CID 3174441

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C25H31N3O4S2/c1-25(2,3)26-23(29)22(21-7-5-15-34-21)28(17-19-6-4-14-33-19)24(30)20-9-8-18(32-20)16-27-10-12-31-13-11-27/h4-9,14-15,22H,10-13,16-17H2,1-3H3,(H,26,29)
InChIKeyQLKZQHPWQGNKSL-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.53
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide (PubChem CID 3174441) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
PubChem CID3174441
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1
InChIInChI=1S/C25H31N3O4S2/c1-25(2,3)26-23(29)22(21-7-5-15-34-21)28(17-19-6-4-14-33-19)24(30)20-9-8-18(32-20)16-27-10-12-31-13-11-27/h4-9,14-15,22H,10-13,16-17H2,1-3H3,(H,26,29)
InChIKeyQLKZQHPWQGNKSL-UHFFFAOYSA-N
XLogP4.53
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 3191424
CID 3191424
CID 25163808
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CID 2909894
CID 2909894
CID 648156
CID 648156
CID 654363
CID 654363
CID 2314061
CID 2314061
CID 2385652
CID 2385652
CID 2574961
CID 2574961
CID 2999589
CID 2999589
CID 3174407
CID 3174407
CID 3196588
CID 3196588
CID 3210888
CID 3210888

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide (CID 3174441) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide is CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
The InChIKey is QLKZQHPWQGNKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-25(2,3)26-23(29)22(21-7-5-15-34-21)28(17-19-6-4-14-33-19)24(30)20-9-8-18(32-20)16-27-10-12-31-13-11-27/h4-9,14-15,22H,10-13,16-17H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide has a molecular weight of 501.67 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 3174441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).