[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

C28H35N5O2S — CID 59524870

IUPAC[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H35N5O2S/c34-17-19-3-5-22(6-4-19)26-31-32-27(36-26)23-9-7-21(8-10-23)24-15-29-28(30-16-24)33-13-11-25(12-14-33)35-18-20-1-2-20/h7-10,15-16,19-20,22,25,34H,1-6,11-14,17-18H2
InChIKeyBAXLKADCSADCAW-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.32
Rot. Bonds8

About [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol

[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (PubChem CID 59524870) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
PubChem CID59524870
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H35N5O2S/c34-17-19-3-5-22(6-4-19)26-31-32-27(36-26)23-9-7-21(8-10-23)24-15-29-28(30-16-24)33-13-11-25(12-14-33)35-18-20-1-2-20/h7-10,15-16,19-20,22,25,34H,1-6,11-14,17-18H2
InChIKeyBAXLKADCSADCAW-UHFFFAOYSA-N
XLogP5.32
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The IUPAC name of [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol (CID 59524870) is [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is OCC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
The InChIKey is BAXLKADCSADCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c34-17-19-3-5-22(6-4-19)26-31-32-27(36-26)23-9-7-21(8-10-23)24-15-29-28(30-16-24)33-13-11-25(12-14-33)35-18-20-1-2-20/h7-10,15-16,19-20,22,25,34H,1-6,11-14,17-18H2.
What are the key properties of [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol?
[4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol has a molecular weight of 505.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]methanol is sourced from PubChem (CID 59524870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).