N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C21H24N4O3S2 — CID 46539657

IUPACN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NC3CCN(CC(N)=O)CC3)oc3ccccc23)n1
InChIInChI=1S/C21H24N4O3S2/c1-13-11-29-21(23-13)30-12-16-15-4-2-3-5-17(15)28-19(16)20(27)24-14-6-8-25(9-7-14)10-18(22)26/h2-5,11,14H,6-10,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyPCXDQGCLSMTBET-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.17
Rot. Bonds7

About N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 46539657) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID46539657
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NC3CCN(CC(N)=O)CC3)oc3ccccc23)n1
InChIInChI=1S/C21H24N4O3S2/c1-13-11-29-21(23-13)30-12-16-15-4-2-3-5-17(15)28-19(16)20(27)24-14-6-8-25(9-7-14)10-18(22)26/h2-5,11,14H,6-10,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyPCXDQGCLSMTBET-UHFFFAOYSA-N
XLogP3.17
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 60517250
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 36749641
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 30832009
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 39755587
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 31246597

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 46539657) is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NC3CCN(CC(N)=O)CC3)oc3ccccc23)n1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is PCXDQGCLSMTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-13-11-29-21(23-13)30-12-16-15-4-2-3-5-17(15)28-19(16)20(27)24-14-6-8-25(9-7-14)10-18(22)26/h2-5,11,14H,6-10,12H2,1H3,(H2,22,26)(H,24,27).
What are the key properties of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).