N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C25H29N3O2S — CID 93479450

IUPACN-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCN1CCN([C@H](c2ccccc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
InChIInChI=1S/C25H29N3O2S/c1-27-13-15-28(16-14-27)23(18-8-3-2-4-9-18)22-19-10-5-6-12-21(19)31-25(22)26-24(29)20-11-7-17-30-20/h2-4,7-9,11,17,23H,5-6,10,12-16H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyKRLWRPKOZPLEFE-HSZRJFAPSA-N
MW435.59 g/mol
LogP4.81
Rot. Bonds5

About N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479450) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID93479450
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCN1CCN([C@H](c2ccccc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
InChIInChI=1S/C25H29N3O2S/c1-27-13-15-28(16-14-27)23(18-8-3-2-4-9-18)22-19-10-5-6-12-21(19)31-25(22)26-24(29)20-11-7-17-30-20/h2-4,7-9,11,17,23H,5-6,10,12-16H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyKRLWRPKOZPLEFE-HSZRJFAPSA-N
XLogP4.81
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740324
N-[3-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479454
N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479479
N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740168
N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479291
N-[3-[(R)-(4-methylpiperidin-1-yl)-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479305
N-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740166
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479105
N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479296
N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479298
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833752
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479450) is N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CN1CCN([C@H](c2ccccc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1.
What is the InChIKey of N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is KRLWRPKOZPLEFE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-27-13-15-28(16-14-27)23(18-8-3-2-4-9-18)22-19-10-5-6-12-21(19)31-25(22)26-24(29)20-11-7-17-30-20/h2-4,7-9,11,17,23H,5-6,10,12-16H2,1H3,(H,26,29)/t23-/m1/s1.
What are the key properties of N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).