N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide

C22H33N3OS — CID 23729878

IUPACN-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide
SMILESCc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3OS/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)
InChIKeyGCHQTUDZKHWCSU-UHFFFAOYSA-N
MW387.59 g/mol
LogP3.41
Rot. Bonds5

About N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide

N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide (PubChem CID 23729878) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide
PubChem CID23729878
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC NameN-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide
SMILESCc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N3OS/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26)
InChIKeyGCHQTUDZKHWCSU-UHFFFAOYSA-N
XLogP3.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Phenyl-thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 9922799
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-5-phenylthiophene-2-carboxamide
CID 10291446
N-[4-(4-diphenylmethylpiperazin-1-yl)butyl]thiophen-2-carboxamide
CID 44436723
N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-phenylthiophene-2-carboxamide
CID 44526751
4-Adamantanylpiperazinyl 2-thienyl ketone
CID 5025412
US9776991, Example 5
CID 135236109
4-ethyl-5-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 24981574
4,5-Bis(4-(tert-butyl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
CID 155528818
4-(4-(Aminomethyl)phenyl)-5-(4-(tert-butyl)phenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
CID 155565190
2-(1-adamantyl)-N-[4-(7-imino-4,6-dioxo-2-phenylthieno[3,2-c]pyridin-5-yl)butyl]acetamide
CID 164621699
1-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 40219834
Adamantane-1-carboxylic acid(4-methyl-thiophen-2-ylmethyl)-amide
CID 57577033

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide (CID 23729878) is N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide is Cc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide?
The InChIKey is GCHQTUDZKHWCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-15-20(9-19(27-15)13-25-4-2-23-3-5-25)21(26)24-14-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18,23H,2-8,10-14H2,1H3,(H,24,26).
What are the key properties of N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide?
N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide has a molecular weight of 387.59 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 23729878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).