N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide

C27H33N5O2S — CID 93156569

IUPACN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccs1
InChIInChI=1S/C27H33N5O2S/c1-4-21(3)32(27(34)24-7-5-18-35-24)19-26(33)31-15-6-14-30(16-17-31)25-13-12-23(28-29-25)22-10-8-20(2)9-11-22/h5,7-13,18,21H,4,6,14-17,19H2,1-3H3/t21-/m0/s1
InChIKeyJMQXNTCVHGZFJA-NRFANRHFSA-N
MW491.66 g/mol
LogP4.49
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93156569) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID93156569
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccs1
InChIInChI=1S/C27H33N5O2S/c1-4-21(3)32(27(34)24-7-5-18-35-24)19-26(33)31-15-6-14-30(16-17-31)25-13-12-23(28-29-25)22-10-8-20(2)9-11-22/h5,7-13,18,21H,4,6,14-17,19H2,1-3H3/t21-/m0/s1
InChIKeyJMQXNTCVHGZFJA-NRFANRHFSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93157347
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697
N-butan-2-yl-4-methyl-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 42836541
N-[(2S)-butan-2-yl]-3-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156581
N-[(2S)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158117
N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158116
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 46147671
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156626
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 46001390
N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158129
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93158157
1-butan-2-yl-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 46002748

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 93156569) is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide is CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccs1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JMQXNTCVHGZFJA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-21(3)32(27(34)24-7-5-18-35-24)19-26(33)31-15-6-14-30(16-17-31)25-13-12-23(28-29-25)22-10-8-20(2)9-11-22/h5,7-13,18,21H,4,6,14-17,19H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide?
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93156569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).