N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C34H38N6O3S — CID 44529957

IUPACN-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)s2)cc1N1CCN(C)CC1
InChIInChI=1S/C34H38N6O3S/c1-23-6-7-25(36-33(41)24-12-13-35-32(20-24)40-14-4-5-15-40)21-27(23)30-10-11-31(44-30)34(42)37-26-8-9-29(43-3)28(22-26)39-18-16-38(2)17-19-39/h6-13,20-22H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyMCUTTZDEJJQGGV-UHFFFAOYSA-N
MW610.78 g/mol
LogP5.98
Rot. Bonds8

About N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 44529957) has the molecular formula C34H38N6O3S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID44529957
Molecular FormulaC34H38N6O3S
Molecular Weight610.78 g/mol
Exact Mass610.27
IUPAC NameN-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)s2)cc1N1CCN(C)CC1
InChIInChI=1S/C34H38N6O3S/c1-23-6-7-25(36-33(41)24-12-13-35-32(20-24)40-14-4-5-15-40)21-27(23)30-10-11-31(44-30)34(42)37-26-8-9-29(43-3)28(22-26)39-18-16-38(2)17-19-39/h6-13,20-22H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,42)
InChIKeyMCUTTZDEJJQGGV-UHFFFAOYSA-N
XLogP5.98
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;5-bromothiophene-2-carboxylic acid
CID 67753976
N-(6-amino-3-pyridinyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide;dihydrochloride
CID 119516349
N-[3-(2-carbamoylthiophen-3-yl)-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 91800567
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18960586
4-fluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18940679
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617
N-[4-methyl-3-(3-methyl-1,2-benzoxazol-5-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 44580730
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 11258289
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;dihydrochloride
CID 24848519
N-cyclopentyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridine-4-carboxamide
CID 109166043
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
CID 67878356

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 44529957) is N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is COc1ccc(NC(=O)c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)s2)cc1N1CCN(C)CC1.
What is the InChIKey of N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is MCUTTZDEJJQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3S/c1-23-6-7-25(36-33(41)24-12-13-35-32(20-24)40-14-4-5-15-40)21-27(23)30-10-11-31(44-30)34(42)37-26-8-9-29(43-3)28(22-26)39-18-16-38(2)17-19-39/h6-13,20-22H,4-5,14-19H2,1-3H3,(H,36,41)(H,37,42).
What are the key properties of N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophen-2-yl]-4-methylphenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 44529957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).