4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane

C29H43IN4S — CID 142840718

IUPAC4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane
SMILESCC.CCCN(C(C)C)C1CCC(c2snc(-c3ccc(I(C)C)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H37IN4S.C2H6/c1-6-17-32(19(2)3)23-13-9-21(10-14-23)27-25(24-15-16-29-18-30-24)26(31-33-27)20-7-11-22(12-8-20)28(4)5;1-2/h7-8,11-12,15-16,18-19,21,23H,6,9-10,13-14,17H2,1-5H3;1-2H3
InChIKeyISHRTJNDAVJNKI-UHFFFAOYSA-N
MW606.66 g/mol
LogP8.38
Rot. Bonds8

About 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane

4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane (PubChem CID 142840718) has the molecular formula C29H43IN4S and a molecular weight of 606.66 g/mol. Its IUPAC name is 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane.

Molecular Properties

Compound Name4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane
PubChem CID142840718
Molecular FormulaC29H43IN4S
Molecular Weight606.66 g/mol
Exact Mass606.23
IUPAC Name4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane
SMILESCC.CCCN(C(C)C)C1CCC(c2snc(-c3ccc(I(C)C)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H37IN4S.C2H6/c1-6-17-32(19(2)3)23-13-9-21(10-14-23)27-25(24-15-16-29-18-30-24)26(31-33-27)20-7-11-22(12-8-20)28(4)5;1-2/h7-8,11-12,15-16,18-19,21,23H,6,9-10,13-14,17H2,1-5H3;1-2H3
InChIKeyISHRTJNDAVJNKI-UHFFFAOYSA-N
XLogP8.38
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane?
The IUPAC name of 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane (CID 142840718) is 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane.
What is the SMILES notation for 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane?
The canonical SMILES for 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane is CC.CCCN(C(C)C)C1CCC(c2snc(-c3ccc(I(C)C)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane?
The InChIKey is ISHRTJNDAVJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37IN4S.C2H6/c1-6-17-32(19(2)3)23-13-9-21(10-14-23)27-25(24-15-16-29-18-30-24)26(31-33-27)20-7-11-22(12-8-20)28(4)5;1-2/h7-8,11-12,15-16,18-19,21,23H,6,9-10,13-14,17H2,1-5H3;1-2H3.
What are the key properties of 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane?
4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane has a molecular weight of 606.66 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethyl-λ3-iodanyl)phenyl]-4-pyrimidin-4-yl-1,2-thiazol-5-yl]-N-propan-2-yl-N-propylcyclohexan-1-amine;ethane is sourced from PubChem (CID 142840718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).