N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide

C18H21IN4OS — CID 4768148

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C18H21IN4OS/c1-23-15(13(19)8-20-23)16(24)22-17-21-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,21,22,24)
InChIKeyPGLAWZQAGMTHJT-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.20
Rot. Bonds3

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 4768148) has the molecular formula C18H21IN4OS and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID4768148
Molecular FormulaC18H21IN4OS
Molecular Weight468.36 g/mol
Exact Mass468.05
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C18H21IN4OS/c1-23-15(13(19)8-20-23)16(24)22-17-21-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,21,22,24)
InChIKeyPGLAWZQAGMTHJT-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 4768148) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is PGLAWZQAGMTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN4OS/c1-23-15(13(19)8-20-23)16(24)22-17-21-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,21,22,24).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 4768148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).