N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide

C18H21N3OS2 — CID 156853735

IUPACN-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide
SMILESC=C(Nc1nc2c(s1)CCC=C2)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C18H21N3OS2/c1-11(2)16(21-17(22)15-9-6-10-23-15)12(3)19-18-20-13-7-4-5-8-14(13)24-18/h4,6-7,9-11,16H,3,5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHJAJJLLWPDZDOI-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.54
Rot. Bonds6

About N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide

N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide (PubChem CID 156853735) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide
PubChem CID156853735
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC NameN-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide
SMILESC=C(Nc1nc2c(s1)CCC=C2)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C18H21N3OS2/c1-11(2)16(21-17(22)15-9-6-10-23-15)12(3)19-18-20-13-7-4-5-8-14(13)24-18/h4,6-7,9-11,16H,3,5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHJAJJLLWPDZDOI-UHFFFAOYSA-N
XLogP4.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-methyl-1-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46650853
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
N-[3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020439
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
N-[(2R)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964677
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41322464
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818773

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide (CID 156853735) is N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide is C=C(Nc1nc2c(s1)CCC=C2)C(NC(=O)c1cccs1)C(C)C.
What is the InChIKey of N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide?
The InChIKey is HJAJJLLWPDZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11(2)16(21-17(22)15-9-6-10-23-15)12(3)19-18-20-13-7-4-5-8-14(13)24-18/h4,6-7,9-11,16H,3,5,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide?
N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-1,3-benzothiazol-2-ylamino)-4-methylpent-1-en-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156853735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).