1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

C26H35N5O4S — CID 93130248

About 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea

1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (PubChem CID 93130248) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• PubChem CID: 93130248
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C26H35N5O4S/c1-19(2)27-26(33)30(11-10-29-12-14-35-15-13-29)18-25(32)31-23(20-6-8-21(34-3)9-7-20)17-22(28-31)24-5-4-16-36-24/h4-9,16,19,23H,10-15,17-18H2,1-3H3,(H,27,33)/t23-/m0/s1
• InChIKey: HMLZREYSQWMCTH-QHCPKHFHSA-N
• XLogP: 3.19
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The IUPAC name of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea (CID 93130248) is 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea.

What is the SMILES notation for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1.

What is the InChIKey of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

The InChIKey is HMLZREYSQWMCTH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-19(2)27-26(33)30(11-10-29-12-14-35-15-13-29)18-25(32)31-23(20-6-8-21(34-3)9-7-20)17-22(28-31)24-5-4-16-36-24/h4-9,16,19,23H,10-15,17-18H2,1-3H3,(H,27,33)/t23-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea?

1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea has a molecular weight of 513.66 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93130248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).