[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone

C21H27N3O2S — CID 97442532

IUPAC[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(CN2CCc3nc(C(=O)N4CCCCC4)sc3CC2)c1
InChIInChI=1S/C21H27N3O2S/c1-26-17-7-5-6-16(14-17)15-23-12-8-18-19(9-13-23)27-20(22-18)21(25)24-10-3-2-4-11-24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyOAUJWFPBXZMYDN-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.38
Rot. Bonds4

About [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone

[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone (PubChem CID 97442532) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
PubChem CID97442532
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(CN2CCc3nc(C(=O)N4CCCCC4)sc3CC2)c1
InChIInChI=1S/C21H27N3O2S/c1-26-17-7-5-6-16(14-17)15-23-12-8-18-19(9-13-23)27-20(22-18)21(25)24-10-3-2-4-11-24/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyOAUJWFPBXZMYDN-UHFFFAOYSA-N
XLogP3.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442553
N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
6-[2-(3-methoxyphenyl)acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442513
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442474
6-(cyclohexylmethyl)-N-(3-methoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872736
azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110082926
[6-(furan-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
CID 97462048
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
CID 97442557
6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442519
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201

Frequently Asked Questions

What is the IUPAC name of [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone (CID 97442532) is [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone is COc1cccc(CN2CCc3nc(C(=O)N4CCCCC4)sc3CC2)c1.
What is the InChIKey of [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is OAUJWFPBXZMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-26-17-7-5-6-16(14-17)15-23-12-8-18-19(9-13-23)27-20(22-18)21(25)24-10-3-2-4-11-24/h5-7,14H,2-4,8-13,15H2,1H3.
What are the key properties of [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone?
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 385.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 97442532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).