N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide

C27H41N5O3S — CID 70846332

IUPACN-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1SC(C)C
InChIInChI=1S/C27H41N5O3S/c1-7-28-25(35)26(5,6)8-9-32-24(36-16(2)3)21(15-29-32)23(34)30-22-19-10-18-11-20(22)14-27(12-18,13-19)31-17(4)33/h8-9,15-16,18-20,22H,7,10-14H2,1-6H3,(H,28,35)(H,30,34)(H,31,33)/b9-8+
InChIKeyZXACTGSFYDSVAX-CMDGGOBGSA-N
MW515.72 g/mol
LogP3.83
Rot. Bonds9

About N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide

N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide (PubChem CID 70846332) has the molecular formula C27H41N5O3S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide
PubChem CID70846332
Molecular FormulaC27H41N5O3S
Molecular Weight515.72 g/mol
Exact Mass515.29
IUPAC NameN-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide
SMILESCCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1SC(C)C
InChIInChI=1S/C27H41N5O3S/c1-7-28-25(35)26(5,6)8-9-32-24(36-16(2)3)21(15-29-32)23(34)30-22-19-10-18-11-20(22)14-27(12-18,13-19)31-17(4)33/h8-9,15-16,18-20,22H,7,10-14H2,1-6H3,(H,28,35)(H,30,34)(H,31,33)/b9-8+
InChIKeyZXACTGSFYDSVAX-CMDGGOBGSA-N
XLogP3.83
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide?
The IUPAC name of N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide (CID 70846332) is N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide is CCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1SC(C)C.
What is the InChIKey of N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide?
The InChIKey is ZXACTGSFYDSVAX-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H41N5O3S/c1-7-28-25(35)26(5,6)8-9-32-24(36-16(2)3)21(15-29-32)23(34)30-22-19-10-18-11-20(22)14-27(12-18,13-19)31-17(4)33/h8-9,15-16,18-20,22H,7,10-14H2,1-6H3,(H,28,35)(H,30,34)(H,31,33)/b9-8+.
What are the key properties of N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide?
N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide has a molecular weight of 515.72 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-adamantyl)-1-[(E)-4-(ethylamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-propan-2-ylsulfanylpyrazole-4-carboxamide is sourced from PubChem (CID 70846332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).