N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C18H19ClN2OS2 — CID 7174115

IUPACN-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cs1)c1cccs1
InChIInChI=1S/C18H19ClN2OS2/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)14-9-24-16(20-14)21-15(22)13-2-1-3-23-13/h1-3,9,11-12H,4-8,10H2,(H,20,21,22)/t11-,12+,17?,18?
InChIKeyYXLVWOGLSLDNTR-CCHVVGMOSA-N
MW378.95 g/mol
LogP5.29
Rot. Bonds3

About N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 7174115) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID7174115
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC NameN-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cs1)c1cccs1
InChIInChI=1S/C18H19ClN2OS2/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)14-9-24-16(20-14)21-15(22)13-2-1-3-23-13/h1-3,9,11-12H,4-8,10H2,(H,20,21,22)/t11-,12+,17?,18?
InChIKeyYXLVWOGLSLDNTR-CCHVVGMOSA-N
XLogP5.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 51567883
N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 98161330
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19575135
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 4862898
2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carboxamide
CID 16915451
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17404336
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
CID 4205633
(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
CID 7065356
N-(4-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 3139607
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 24575859
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide
CID 17020429
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 7174115) is N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cs1)c1cccs1.
What is the InChIKey of N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is YXLVWOGLSLDNTR-CCHVVGMOSA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)14-9-24-16(20-14)21-15(22)13-2-1-3-23-13/h1-3,9,11-12H,4-8,10H2,(H,20,21,22)/t11-,12+,17?,18?.
What are the key properties of N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 378.95 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7174115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).