1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C25H30N8O4S3 — CID 118280618

IUPAC1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(-c3csc(N4CCC(O)C4)n3)c2s1
InChIInChI=1S/C25H30N8O4S3/c1-5-26-22(35)31-23-29-18-9-14(15-10-27-21(28-11-15)32-40(36,37)25(2,3)4)8-17(20(18)39-23)19-13-38-24(30-19)33-7-6-16(34)12-33/h8-11,13,16,34H,5-7,12H2,1-4H3,(H,27,28,32)(H2,26,29,31,35)
InChIKeyLSMUXAFPTRDCOG-UHFFFAOYSA-N
MW602.77 g/mol
LogP4.13
Rot. Bonds7

About 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 118280618) has the molecular formula C25H30N8O4S3 and a molecular weight of 602.77 g/mol. Its IUPAC name is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID118280618
Molecular FormulaC25H30N8O4S3
Molecular Weight602.77 g/mol
Exact Mass602.16
IUPAC Name1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(-c3csc(N4CCC(O)C4)n3)c2s1
InChIInChI=1S/C25H30N8O4S3/c1-5-26-22(35)31-23-29-18-9-14(15-10-27-21(28-11-15)32-40(36,37)25(2,3)4)8-17(20(18)39-23)19-13-38-24(30-19)33-7-6-16(34)12-33/h8-11,13,16,34H,5-7,12H2,1-4H3,(H,27,28,32)(H2,26,29,31,35)
InChIKeyLSMUXAFPTRDCOG-UHFFFAOYSA-N
XLogP4.13
TPSA162.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 140764236
1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
CID 118280521
1-ethyl-3-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)sulfonylamino]pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 118280787
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-(methylsulfamoylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280568
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-ethyl-3-[7-(5-methyl-2-pyridinyl)-5-[2-[[(2R)-oxan-2-yl]methylsulfonylamino]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280515
1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953490
methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
CID 118280500
ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 86664053
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 87223839

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 118280618) is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(-c3csc(N4CCC(O)C4)n3)c2s1.
What is the InChIKey of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is LSMUXAFPTRDCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4S3/c1-5-26-22(35)31-23-29-18-9-14(15-10-27-21(28-11-15)32-40(36,37)25(2,3)4)8-17(20(18)39-23)19-13-38-24(30-19)33-7-6-16(34)12-33/h8-11,13,16,34H,5-7,12H2,1-4H3,(H,27,28,32)(H2,26,29,31,35).
What are the key properties of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 602.77 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 118280618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).