N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide

C25H32N4O2S — CID 3223832

IUPACN-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)c1
InChIInChI=1S/C25H32N4O2S/c1-31-21-4-2-3-20(12-21)22-16-32-24(26-22)29-7-5-28(6-8-29)23(30)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,27,30)
InChIKeyANKNVCPUPWBADA-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.62
Rot. Bonds4

About N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide (PubChem CID 3223832) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
PubChem CID3223832
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)c1
InChIInChI=1S/C25H32N4O2S/c1-31-21-4-2-3-20(12-21)22-16-32-24(26-22)29-7-5-28(6-8-29)23(30)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,27,30)
InChIKeyANKNVCPUPWBADA-UHFFFAOYSA-N
XLogP4.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide (CID 3223832) is N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide is COc1cccc(-c2csc(N3CCN(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)n2)c1.
What is the InChIKey of N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is ANKNVCPUPWBADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-31-21-4-2-3-20(12-21)22-16-32-24(26-22)29-7-5-28(6-8-29)23(30)27-25-13-17-9-18(14-25)11-19(10-17)15-25/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 3223832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).