2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C21H29N5O3 — CID 124865743

IUPAC2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCOc1cccc([C@H](C)N(CC(=O)N[C@H]2CCCCNC2=O)c2cnn(C)c2)c1
InChIInChI=1S/C21H29N5O3/c1-15(16-7-6-8-18(11-16)29-3)26(17-12-23-25(2)13-17)14-20(27)24-19-9-4-5-10-22-21(19)28/h6-8,11-13,15,19H,4-5,9-10,14H2,1-3H3,(H,22,28)(H,24,27)/t15-,19-/m0/s1
InChIKeyCTQJTNYMQPTBCI-KXBFYZLASA-N
MW399.50 g/mol
LogP1.78
Rot. Bonds7

About 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 124865743) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID124865743
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCOc1cccc([C@H](C)N(CC(=O)N[C@H]2CCCCNC2=O)c2cnn(C)c2)c1
InChIInChI=1S/C21H29N5O3/c1-15(16-7-6-8-18(11-16)29-3)26(17-12-23-25(2)13-17)14-20(27)24-19-9-4-5-10-22-21(19)28/h6-8,11-13,15,19H,4-5,9-10,14H2,1-3H3,(H,22,28)(H,24,27)/t15-,19-/m0/s1
InChIKeyCTQJTNYMQPTBCI-KXBFYZLASA-N
XLogP1.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclobutyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)acetamide
CID 95968165
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94819772
2-[cyclopentyl-[1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 65058402
2-(N-methyl-2-phenoxyanilino)-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 96998148
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
3-(azepan-1-ylsulfonyl)-N-[1-(3-methoxyphenyl)ethyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 47078761
3-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide;hydrochloride
CID 119949454
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 165421040
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833
7-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 93008975

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 124865743) is 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is COc1cccc([C@H](C)N(CC(=O)N[C@H]2CCCCNC2=O)c2cnn(C)c2)c1.
What is the InChIKey of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is CTQJTNYMQPTBCI-KXBFYZLASA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(16-7-6-8-18(11-16)29-3)26(17-12-23-25(2)13-17)14-20(27)24-19-9-4-5-10-22-21(19)28/h6-8,11-13,15,19H,4-5,9-10,14H2,1-3H3,(H,22,28)(H,24,27)/t15-,19-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-methoxyphenyl)ethyl]-(1-methylpyrazol-4-yl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 124865743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).