N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide

C20H23N3O2S2 — CID 93479399

IUPACN-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C(c2cccs2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C20H23N3O2S2/c1-14-13-15(20(27-14)21-19(24)16-5-3-11-25-16)18(17-6-4-12-26-17)23-9-7-22(2)8-10-23/h3-6,11-13,18H,7-10H2,1-2H3,(H,21,24)
InChIKeyNDRODJNFTHVAGU-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.30
Rot. Bonds5

About N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide

N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 93479399) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID93479399
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1cc(C(c2cccs2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1
InChIInChI=1S/C20H23N3O2S2/c1-14-13-15(20(27-14)21-19(24)16-5-3-11-25-16)18(17-6-4-12-26-17)23-9-7-22(2)8-10-23/h3-6,11-13,18H,7-10H2,1-2H3,(H,21,24)
InChIKeyNDRODJNFTHVAGU-UHFFFAOYSA-N
XLogP4.30
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide (CID 93479399) is N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide is Cc1cc(C(c2cccs2)N2CCN(C)CC2)c(NC(=O)c2ccco2)s1.
What is the InChIKey of N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is NDRODJNFTHVAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-13-15(20(27-14)21-19(24)16-5-3-11-25-16)18(17-6-4-12-26-17)23-9-7-22(2)8-10-23/h3-6,11-13,18H,7-10H2,1-2H3,(H,21,24).
What are the key properties of N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-3-[(S)-(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).