1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C18H22N6OS2 — CID 25138118

IUPAC1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1
InChIInChI=1S/C18H22N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h7,9-12H,1-6,8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyDIGPGAQNZZWPSG-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.26
Rot. Bonds6

About 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138118) has the molecular formula C18H22N6OS2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138118
Molecular FormulaC18H22N6OS2
Molecular Weight402.55 g/mol
Exact Mass402.13
IUPAC Name1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1
InChIInChI=1S/C18H22N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h7,9-12H,1-6,8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyDIGPGAQNZZWPSG-UHFFFAOYSA-N
XLogP4.26
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138118) is 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is DIGPGAQNZZWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS2/c25-17(23-12-4-2-1-3-5-12)24-18-20-10-13(27-18)6-8-19-16-15-14(7-9-26-15)21-11-22-16/h7,9-12H,1-6,8H2,(H,19,21,22)(H2,20,23,24,25).
What are the key properties of 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 402.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).