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

C29H35N5O3S — CID 59524858

IUPACmethyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O3S/c1-36-28(35)23-10-8-22(9-11-23)27-33-32-26(38-27)21-6-4-20(5-7-21)24-16-30-29(31-17-24)34-14-12-25(13-15-34)37-18-19-2-3-19/h4-7,16-17,19,22-23,25H,2-3,8-15,18H2,1H3
InChIKeyDKNYGHRJJBEGGW-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.50
Rot. Bonds8

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

methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 59524858) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID59524858
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC Namemethyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1
InChIInChI=1S/C29H35N5O3S/c1-36-28(35)23-10-8-22(9-11-23)27-33-32-26(38-27)21-6-4-20(5-7-21)24-16-30-29(31-17-24)34-14-12-25(13-15-34)37-18-19-2-3-19/h4-7,16-17,19,22-23,25H,2-3,8-15,18H2,1H3
InChIKeyDKNYGHRJJBEGGW-UHFFFAOYSA-N
XLogP5.50
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 59524858) is methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(-c3ccc(-c4cnc(N5CCC(OCC6CC6)CC5)nc4)cc3)s2)CC1.
What is the InChIKey of methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is DKNYGHRJJBEGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-36-28(35)23-10-8-22(9-11-23)27-33-32-26(38-27)21-6-4-20(5-7-21)24-16-30-29(31-17-24)34-14-12-25(13-15-34)37-18-19-2-3-19/h4-7,16-17,19,22-23,25H,2-3,8-15,18H2,1H3.
What are the key properties of methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 533.70 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[2-[4-(cyclopropylmethoxy)piperidin-1-yl]pyrimidin-5-yl]phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59524858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).