1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

C21H28N4O2S — CID 52534082

IUPAC1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC[C@H]([C@@H]3CCOC3)N3CCCC3)c2)cs1
InChIInChI=1S/C21H28N4O2S/c1-15-23-19(14-28-15)16-5-4-6-18(11-16)24-21(26)22-12-20(17-7-10-27-13-17)25-8-2-3-9-25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,22,24,26)/t17-,20-/m1/s1
InChIKeyXIMUDQHOUHAGHM-YLJYHZDGSA-N
MW400.55 g/mol
LogP3.74
Rot. Bonds6

About 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (PubChem CID 52534082) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
PubChem CID52534082
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NC[C@H]([C@@H]3CCOC3)N3CCCC3)c2)cs1
InChIInChI=1S/C21H28N4O2S/c1-15-23-19(14-28-15)16-5-4-6-18(11-16)24-21(26)22-12-20(17-7-10-27-13-17)25-8-2-3-9-25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,22,24,26)/t17-,20-/m1/s1
InChIKeyXIMUDQHOUHAGHM-YLJYHZDGSA-N
XLogP3.74
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 52534084
1-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 95150746
1-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-3-pyridin-4-ylurea
CID 94030463
1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049754
1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049752
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 47033056
1-[(3-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
CID 166310941
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116384
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95720015
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47049742
2-(3-methylpiperidin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 46807539
2-(azetidin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 116675510

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (CID 52534082) is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is Cc1nc(-c2cccc(NC(=O)NC[C@H]([C@@H]3CCOC3)N3CCCC3)c2)cs1.
What is the InChIKey of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is XIMUDQHOUHAGHM-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-23-19(14-28-15)16-5-4-6-18(11-16)24-21(26)22-12-20(17-7-10-27-13-17)25-8-2-3-9-25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,22,24,26)/t17-,20-/m1/s1.
What are the key properties of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 400.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 52534082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).