N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

C20H27N5O3S — CID 47542871

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C20H27N5O3S/c1-14-13-29-20(21-14)25-8-4-7-24(9-10-25)12-19(27)23-17-11-16(22-15(2)26)5-6-18(17)28-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyRUHGQMKAEUXBAD-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.57
Rot. Bonds6

About N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47542871) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
PubChem CID47542871
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1
InChIInChI=1S/C20H27N5O3S/c1-14-13-29-20(21-14)25-8-4-7-24(9-10-25)12-19(27)23-17-11-16(22-15(2)26)5-6-18(17)28-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyRUHGQMKAEUXBAD-UHFFFAOYSA-N
XLogP2.57
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
4-methoxy-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetyl]benzamide
CID 47542959
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3703737
N-carbamoyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 47073429
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
CID 16599233
N-(5-acetamido-2-methoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 55411221
2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-N-propylacetamide
CID 47073428
N-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 131895084
N-(5-acetamido-2-methoxyphenyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 16597958
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60504165
N-(5-acetamido-2-methoxyphenyl)-2-[(2R)-2-methylmorpholin-4-yl]acetamide
CID 31502105

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (CID 47542871) is N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is RUHGQMKAEUXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14-13-29-20(21-14)25-8-4-7-24(9-10-25)12-19(27)23-17-11-16(22-15(2)26)5-6-18(17)28-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).