N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide

C24H29N3OS — CID 5138188

IUPACN-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2csc(N3CCCC3)n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3OS/c28-22(24-12-16-9-17(13-24)11-18(10-16)14-24)25-20-5-3-19(4-6-20)21-15-29-23(26-21)27-7-1-2-8-27/h3-6,15-18H,1-2,7-14H2,(H,25,28)
InChIKeyPEAMSYACJUBWBV-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.57
Rot. Bonds4

About N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide

N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide (PubChem CID 5138188) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide
PubChem CID5138188
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC NameN-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(-c2csc(N3CCCC3)n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3OS/c28-22(24-12-16-9-17(13-24)11-18(10-16)14-24)25-20-5-3-19(4-6-20)21-15-29-23(26-21)27-7-1-2-8-27/h3-6,15-18H,1-2,7-14H2,(H,25,28)
InChIKeyPEAMSYACJUBWBV-UHFFFAOYSA-N
XLogP5.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide (CID 5138188) is N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(-c2csc(N3CCCC3)n2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide?
The InChIKey is PEAMSYACJUBWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c28-22(24-12-16-9-17(13-24)11-18(10-16)14-24)25-20-5-3-19(4-6-20)21-15-29-23(26-21)27-7-1-2-8-27/h3-6,15-18H,1-2,7-14H2,(H,25,28).
What are the key properties of N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide?
N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 5138188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).