1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

C25H28N4O4S — CID 30596784

IUPAC1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCOc1ccccc1NC(=O)N(C1=NCCCCC1)c1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C25H28N4O4S/c1-31-20-10-7-6-9-18(20)27-24(30)29(23-11-5-4-8-14-26-23)25-28-19(16-34-25)17-12-13-21(32-2)22(15-17)33-3/h6-7,9-10,12-13,15-16H,4-5,8,11,14H2,1-3H3,(H,27,30)
InChIKeyZCCYEMNMEVVTNN-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.85
Rot. Bonds6

About 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (PubChem CID 30596784) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
PubChem CID30596784
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCOc1ccccc1NC(=O)N(C1=NCCCCC1)c1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C25H28N4O4S/c1-31-20-10-7-6-9-18(20)27-24(30)29(23-11-5-4-8-14-26-23)25-28-19(16-34-25)17-12-13-21(32-2)22(15-17)33-3/h6-7,9-10,12-13,15-16H,4-5,8,11,14H2,1-3H3,(H,27,30)
InChIKeyZCCYEMNMEVVTNN-UHFFFAOYSA-N
XLogP5.85
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 139664300
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[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
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N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (CID 30596784) is 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is COc1ccccc1NC(=O)N(C1=NCCCCC1)c1nc(-c2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The InChIKey is ZCCYEMNMEVVTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-31-20-10-7-6-9-18(20)27-24(30)29(23-11-5-4-8-14-26-23)25-28-19(16-34-25)17-12-13-21(32-2)22(15-17)33-3/h6-7,9-10,12-13,15-16H,4-5,8,11,14H2,1-3H3,(H,27,30).
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea has a molecular weight of 480.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is sourced from PubChem (CID 30596784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).