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

C28H33N5O2S — CID 59524980

IUPAC4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H33N5O2S/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/h7-10,15-17,19-20,22,25H,1-6,11-14,18H2
InChIKeyJKDFVXPCAFSQCX-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.53
Rot. Bonds8

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

4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 59524980) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 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]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
PubChem CID59524980
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C28H33N5O2S/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/h7-10,15-17,19-20,22,25H,1-6,11-14,18H2
InChIKeyJKDFVXPCAFSQCX-UHFFFAOYSA-N
XLogP5.53
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde (CID 59524980) is 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde.
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]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde is O=CC1CCC(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]cyclohexane-1-carbaldehyde?
The InChIKey is JKDFVXPCAFSQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/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/h7-10,15-17,19-20,22,25H,1-6,11-14,18H2.
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]cyclohexane-1-carbaldehyde?
4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 503.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 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]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59524980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).