4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine

C22H17Cl2N9OS — CID 161026900

IUPAC4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3snnc3-c3ccc(Cl)cc3)nc2)ccc1Cl
InChIInChI=1S/C22H17Cl2N9OS/c1-13(11-33-12-27-30-31-33)34-19-8-15(4-7-18(19)24)16-9-25-22(26-10-16)28-21-20(29-32-35-21)14-2-5-17(23)6-3-14/h2-10,12-13H,11H2,1H3,(H,25,26,28)/t13-/m0/s1
InChIKeyTZCHGBWVFSAICO-ZDUSSCGKSA-N
MW526.41 g/mol
LogP5.17
Rot. Bonds8

About 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine

4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine (PubChem CID 161026900) has the molecular formula C22H17Cl2N9OS and a molecular weight of 526.41 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine
PubChem CID161026900
Molecular FormulaC22H17Cl2N9OS
Molecular Weight526.41 g/mol
Exact Mass525.07
IUPAC Name4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3snnc3-c3ccc(Cl)cc3)nc2)ccc1Cl
InChIInChI=1S/C22H17Cl2N9OS/c1-13(11-33-12-27-30-31-33)34-19-8-15(4-7-18(19)24)16-9-25-22(26-10-16)28-21-20(29-32-35-21)14-2-5-17(23)6-3-14/h2-10,12-13H,11H2,1H3,(H,25,26,28)/t13-/m0/s1
InChIKeyTZCHGBWVFSAICO-ZDUSSCGKSA-N
XLogP5.17
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine (CID 161026900) is 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3snnc3-c3ccc(Cl)cc3)nc2)ccc1Cl.
What is the InChIKey of 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine?
The InChIKey is TZCHGBWVFSAICO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17Cl2N9OS/c1-13(11-33-12-27-30-31-33)34-19-8-15(4-7-18(19)24)16-9-25-22(26-10-16)28-21-20(29-32-35-21)14-2-5-17(23)6-3-14/h2-10,12-13H,11H2,1H3,(H,25,26,28)/t13-/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine?
4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine has a molecular weight of 526.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]thiadiazol-5-amine is sourced from PubChem (CID 161026900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).