1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

C18H22N4O2S — CID 94652870

IUPAC1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESCc1nc(C)c([C@H](C)NC(=O)Nc2cccc(N3CCCC3=O)c2)s1
InChIInChI=1S/C18H22N4O2S/c1-11-17(25-13(3)19-11)12(2)20-18(24)21-14-6-4-7-15(10-14)22-9-5-8-16(22)23/h4,6-7,10,12H,5,8-9H2,1-3H3,(H2,20,21,24)/t12-/m0/s1
InChIKeyQUROGZFTBWNZSO-LBPRGKRZSA-N
MW358.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea (PubChem CID 94652870) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
PubChem CID94652870
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
SMILESCc1nc(C)c([C@H](C)NC(=O)Nc2cccc(N3CCCC3=O)c2)s1
InChIInChI=1S/C18H22N4O2S/c1-11-17(25-13(3)19-11)12(2)20-18(24)21-14-6-4-7-15(10-14)22-9-5-8-16(22)23/h4,6-7,10,12H,5,8-9H2,1-3H3,(H2,20,21,24)/t12-/m0/s1
InChIKeyQUROGZFTBWNZSO-LBPRGKRZSA-N
XLogP3.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea (CID 94652870) is 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea is Cc1nc(C)c([C@H](C)NC(=O)Nc2cccc(N3CCCC3=O)c2)s1.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
The InChIKey is QUROGZFTBWNZSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11-17(25-13(3)19-11)12(2)20-18(24)21-14-6-4-7-15(10-14)22-9-5-8-16(22)23/h4,6-7,10,12H,5,8-9H2,1-3H3,(H2,20,21,24)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea?
1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea has a molecular weight of 358.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea is sourced from PubChem (CID 94652870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).