N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide

C26H33N3OS2 — CID 93479696

IUPACN-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C(C)C)cc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C26H33N3OS2/c1-17(2)20-8-10-21(11-9-20)24(29-14-12-28(5)13-15-29)23-18(3)19(4)32-26(23)27-25(30)22-7-6-16-31-22/h6-11,16-17,24H,12-15H2,1-5H3,(H,27,30)/t24-/m0/s1
InChIKeyMVDJQVJNSQZFSE-DEOSSOPVSA-N
MW467.70 g/mol
LogP6.14
Rot. Bonds6

About N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide

N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide (PubChem CID 93479696) has the molecular formula C26H33N3OS2 and a molecular weight of 467.70 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
PubChem CID93479696
Molecular FormulaC26H33N3OS2
Molecular Weight467.70 g/mol
Exact Mass467.21
IUPAC NameN-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C(C)C)cc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C26H33N3OS2/c1-17(2)20-8-10-21(11-9-20)24(29-14-12-28(5)13-15-29)23-18(3)19(4)32-26(23)27-25(30)22-7-6-16-31-22/h6-11,16-17,24H,12-15H2,1-5H3,(H,27,30)/t24-/m0/s1
InChIKeyMVDJQVJNSQZFSE-DEOSSOPVSA-N
XLogP6.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[4,5-dimethyl-3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479663
N-[3-[(R)-(2-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479676
N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479046
N-[3-[(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740443
N-[3-[(4-ethylpiperazin-1-yl)-phenylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 46740463
ethyl 4-[[4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophen-3-yl]-(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 46740489
N-[4,5-dimethyl-3-[(R)-piperidin-1-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93478961
N-[3-[(R)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479708
N-[4,5-dimethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479061
N-[4,5-dimethyl-3-[(R)-(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 93479067
N-[4,5-dimethyl-3-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]thiophene-2-carboxamide
CID 46740101
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide (CID 93479696) is N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide is Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C(C)C)cc2)N2CCN(C)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
The InChIKey is MVDJQVJNSQZFSE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N3OS2/c1-17(2)20-8-10-21(11-9-20)24(29-14-12-28(5)13-15-29)23-18(3)19(4)32-26(23)27-25(30)22-7-6-16-31-22/h6-11,16-17,24H,12-15H2,1-5H3,(H,27,30)/t24-/m0/s1.
What are the key properties of N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide?
N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide has a molecular weight of 467.70 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 93479696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).