N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine

C22H26N2O3S — CID 163810231

IUPACN-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCOC1=CCCC=C1Nc1nc(-c2cc3c(c(OC)c2)OC(C)(C)C3)c(C)s1
InChIInChI=1S/C22H26N2O3S/c1-13-19(24-21(28-13)23-16-8-6-7-9-17(16)25-4)14-10-15-12-22(2,3)27-20(15)18(11-14)26-5/h8-11H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyNMPNHZCRQAWHEA-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.46
Rot. Bonds5

About N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine

N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine (PubChem CID 163810231) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
PubChem CID163810231
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
SMILESCOC1=CCCC=C1Nc1nc(-c2cc3c(c(OC)c2)OC(C)(C)C3)c(C)s1
InChIInChI=1S/C22H26N2O3S/c1-13-19(24-21(28-13)23-16-8-6-7-9-17(16)25-4)14-10-15-12-22(2,3)27-20(15)18(11-14)26-5/h8-11H,6-7,12H2,1-5H3,(H,23,24)
InChIKeyNMPNHZCRQAWHEA-UHFFFAOYSA-N
XLogP5.46
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 141363051
N-(4-chlorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 141294368
2-chloro-N-[4-(2,2-dimethyl-7-propoxy-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 141366986
4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 141248401
N-(3-chloro-4-fluorophenyl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-amine
CID 141248403
4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 163817113
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine
CID 62326333
7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
CID 84811098
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164169
2,2-dichloro-N-[4-(2,2-dimethyl-7-propoxy-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetamide
CID 141367023
N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 52794394
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,6-dimethylpyrimidin-2-amine
CID 80865860

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine (CID 163810231) is N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine is COC1=CCCC=C1Nc1nc(-c2cc3c(c(OC)c2)OC(C)(C)C3)c(C)s1.
What is the InChIKey of N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
The InChIKey is NMPNHZCRQAWHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-13-19(24-21(28-13)23-16-8-6-7-9-17(16)25-4)14-10-15-12-22(2,3)27-20(15)18(11-14)26-5/h8-11H,6-7,12H2,1-5H3,(H,23,24).
What are the key properties of N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine?
N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine has a molecular weight of 398.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxycyclohexa-1,5-dien-1-yl)-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 163810231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).