4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide

C20H28N4O2S — CID 48509988

IUPAC4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C20H28N4O2S/c1-14-11-15-16(12-20(2,3)13-17(15)26-14)22-18(25)23-6-4-7-24(9-8-23)19-21-5-10-27-19/h5,10-11,16H,4,6-9,12-13H2,1-3H3,(H,22,25)
InChIKeyYTNXFLCABUAZMS-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.98
Rot. Bonds2

About 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide

4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 48509988) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID48509988
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C20H28N4O2S/c1-14-11-15-16(12-20(2,3)13-17(15)26-14)22-18(25)23-6-4-7-24(9-8-23)19-21-5-10-27-19/h5,10-11,16H,4,6-9,12-13H2,1-3H3,(H,22,25)
InChIKeyYTNXFLCABUAZMS-UHFFFAOYSA-N
XLogP3.98
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 48510020
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 48508752
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 60577608
N-[(3R)-2-oxoazepan-3-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 94030514
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51957654
N-[(1-ethylpiperidin-2-yl)methyl]-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 126787790
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863940
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide (CID 48509988) is 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is YTNXFLCABUAZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14-11-15-16(12-20(2,3)13-17(15)26-14)22-18(25)23-6-4-7-24(9-8-23)19-21-5-10-27-19/h5,10-11,16H,4,6-9,12-13H2,1-3H3,(H,22,25).
What are the key properties of 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide?
4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 48509988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).