1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C27H31N7O4S2 — CID 118280527

About 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 118280527) has the molecular formula C27H31N7O4S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
• PubChem CID: 118280527
• Molecular Formula: C27H31N7O4S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.19
• IUPAC Name: 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)CO)nc3)cc(-c3cc(CN4CCS(=O)(=O)CC4)ccn3)c2s1
• InChI: InChI=1S/C27H31N7O4S2/c1-3-28-26(36)33-27-32-23-12-19(20-13-30-25(31-14-20)17(2)16-35)11-21(24(23)39-27)22-10-18(4-5-29-22)15-34-6-8-40(37,38)9-7-34/h4-5,10-14,17,35H,3,6-9,15-16H2,1-2H3,(H2,28,32,33,36)
• InChIKey: QBJOSOZZKXMQAD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 150.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The IUPAC name of 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 118280527) is 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The canonical SMILES for 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)CO)nc3)cc(-c3cc(CN4CCS(=O)(=O)CC4)ccn3)c2s1.

What is the InChIKey of 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The InChIKey is QBJOSOZZKXMQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S2/c1-3-28-26(36)33-27-32-23-12-19(20-13-30-25(31-14-20)17(2)16-35)11-21(24(23)39-27)22-10-18(4-5-29-22)15-34-6-8-40(37,38)9-7-34/h4-5,10-14,17,35H,3,6-9,15-16H2,1-2H3,(H2,28,32,33,36).

What are the key properties of 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 581.72 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 118280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).