1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea

C25H29N5O2S2 — CID 22971103

IUPAC1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1
InChIInChI=1S/C25H29N5O2S2/c31-24(26-11-10-18-13-27-21-9-5-4-8-20(18)21)30-25-29-15-23(34-25)33-16-22-28-14-19(32-22)12-17-6-2-1-3-7-17/h4-5,8-9,13-15,17,27H,1-3,6-7,10-12,16H2,(H2,26,29,30,31)
InChIKeyNOGQTLXJKFPLBV-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.39
Rot. Bonds9

About 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea

1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 22971103) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
PubChem CID22971103
Molecular FormulaC25H29N5O2S2
Molecular Weight495.67 g/mol
Exact Mass495.18
IUPAC Name1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1
InChIInChI=1S/C25H29N5O2S2/c31-24(26-11-10-18-13-27-21-9-5-4-8-20(18)21)30-25-29-15-23(34-25)33-16-22-28-14-19(32-22)12-17-6-2-1-3-7-17/h4-5,8-9,13-15,17,27H,1-3,6-7,10-12,16H2,(H2,26,29,30,31)
InChIKeyNOGQTLXJKFPLBV-UHFFFAOYSA-N
XLogP6.39
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea (CID 22971103) is 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea is O=C(NCCc1c[nH]c2ccccc12)Nc1ncc(SCc2ncc(CC3CCCCC3)o2)s1.
What is the InChIKey of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The InChIKey is NOGQTLXJKFPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c31-24(26-11-10-18-13-27-21-9-5-4-8-20(18)21)30-25-29-15-23(34-25)33-16-22-28-14-19(32-22)12-17-6-2-1-3-7-17/h4-5,8-9,13-15,17,27H,1-3,6-7,10-12,16H2,(H2,26,29,30,31).
What are the key properties of 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea?
1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 495.67 g/mol, XLogP of 6.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-(cyclohexylmethyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-3-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 22971103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).