1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C21H20N6O2S — CID 135231082

IUPAC1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCOc1cccc(-c2csc(Nc3ccc(NC(=O)NCc4cn[nH]c4)cc3)n2)c1
InChIInChI=1S/C21H20N6O2S/c1-29-18-4-2-3-15(9-18)19-13-30-21(27-19)26-17-7-5-16(6-8-17)25-20(28)22-10-14-11-23-24-12-14/h2-9,11-13H,10H2,1H3,(H,23,24)(H,26,27)(H2,22,25,28)
InChIKeyCDTJBXLFVCUXCM-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.61
Rot. Bonds7

About 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135231082) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135231082
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESCOc1cccc(-c2csc(Nc3ccc(NC(=O)NCc4cn[nH]c4)cc3)n2)c1
InChIInChI=1S/C21H20N6O2S/c1-29-18-4-2-3-15(9-18)19-13-30-21(27-19)26-17-7-5-16(6-8-17)25-20(28)22-10-14-11-23-24-12-14/h2-9,11-13H,10H2,1H3,(H,23,24)(H,26,27)(H2,22,25,28)
InChIKeyCDTJBXLFVCUXCM-UHFFFAOYSA-N
XLogP4.61
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylmethyl)urea
CID 121081387
N-(4-methoxyphenyl)-4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzamide
CID 135223318
1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222667
1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231442
N-[[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343570
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;hydrochloride
CID 87406316
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide
CID 5037390
2-(3-methoxyphenoxy)-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 110492871
N-[[4-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343440
4-methoxy-N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5178891
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]phenyl]-3,5-dimethoxybenzamide
CID 42764822

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135231082) is 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is COc1cccc(-c2csc(Nc3ccc(NC(=O)NCc4cn[nH]c4)cc3)n2)c1.
What is the InChIKey of 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is CDTJBXLFVCUXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-29-18-4-2-3-15(9-18)19-13-30-21(27-19)26-17-7-5-16(6-8-17)25-20(28)22-10-14-11-23-24-12-14/h2-9,11-13H,10H2,1H3,(H,23,24)(H,26,27)(H2,22,25,28).
What are the key properties of 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 420.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135231082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).