1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

C18H27N5O2S2 — CID 22971076

IUPAC1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCN3CCCC3)s2)o1
InChIInChI=1S/C18H27N5O2S2/c1-18(2,3)13-10-20-14(25-13)12-26-15-11-21-17(27-15)22-16(24)19-6-9-23-7-4-5-8-23/h10-11H,4-9,12H2,1-3H3,(H2,19,21,22,24)
InChIKeyXPLQALMHQKMEMM-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.94
Rot. Bonds7

About 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 22971076) has the molecular formula C18H27N5O2S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID22971076
Molecular FormulaC18H27N5O2S2
Molecular Weight409.58 g/mol
Exact Mass409.16
IUPAC Name1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCN3CCCC3)s2)o1
InChIInChI=1S/C18H27N5O2S2/c1-18(2,3)13-10-20-14(25-13)12-26-15-11-21-17(27-15)22-16(24)19-6-9-23-7-4-5-8-23/h10-11H,4-9,12H2,1-3H3,(H2,19,21,22,24)
InChIKeyXPLQALMHQKMEMM-UHFFFAOYSA-N
XLogP3.94
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide
CID 3025986
N-[5-[[(5-ethyl-2-oxazolyl)methyl]thio]-2-thiazolyl]acetamide
CID 5329663
2-Amino-5-thio-substituted thiazole 24
CID 5329664
N-[5-[[(5-tert-Butyl-2-oxazolyl)methyl]thio]-2-thiazolyl]acetamide
CID 5329665
2-Amino-5-thio-substituted thiazole 29
CID 5329667
2-Amino-5-thio-substituted thiazole 30
CID 5329668
2-Amino-5-thio-substituted thiazole 34
CID 5329669
2-Amino-5-thio-substituted thiazole 46
CID 5329673
2-Amino-substituted thiazole 51
CID 5329675
2-Amino-substituted thiazole 52
CID 5329676
2-Amino-5-thio-substituted thiazole 23
CID 5329685
2-Amino-5-thio-substituted thiazole 38
CID 5329693

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 22971076) is 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is CC(C)(C)c1cnc(CSc2cnc(NC(=O)NCCN3CCCC3)s2)o1.
What is the InChIKey of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is XPLQALMHQKMEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S2/c1-18(2,3)13-10-20-14(25-13)12-26-15-11-21-17(27-15)22-16(24)19-6-9-23-7-4-5-8-23/h10-11H,4-9,12H2,1-3H3,(H2,19,21,22,24).
What are the key properties of 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 409.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 22971076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).