3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C26H21F3N6O3S2 — CID 88558464

IUPAC3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C(F)(F)F)CC3)c1)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C26H21F3N6O3S2/c27-26(28,29)24(38)31-18-8-9-19-21(11-18)40-25(32-19)33-23(37)17-3-1-2-14(10-17)12-30-22(36)16-6-4-15(5-7-16)20-13-39-35-34-20/h1-7,10,13,18H,8-9,11-12H2,(H,30,36)(H,31,38)(H,32,33,37)/t18-/m0/s1
InChIKeyYGQRUESYPFQRNI-SFHVURJKSA-N
MW586.62 g/mol
LogP4.38
Rot. Bonds7

About 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 88558464) has the molecular formula C26H21F3N6O3S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID88558464
Molecular FormulaC26H21F3N6O3S2
Molecular Weight586.62 g/mol
Exact Mass586.11
IUPAC Name3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C(F)(F)F)CC3)c1)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C26H21F3N6O3S2/c27-26(28,29)24(38)31-18-8-9-19-21(11-18)40-25(32-19)33-23(37)17-3-1-2-14(10-17)12-30-22(36)16-6-4-15(5-7-16)20-13-39-35-34-20/h1-7,10,13,18H,8-9,11-12H2,(H,30,36)(H,31,38)(H,32,33,37)/t18-/m0/s1
InChIKeyYGQRUESYPFQRNI-SFHVURJKSA-N
XLogP4.38
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Related Compounds

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 84973056
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
CID 88585065
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]benzamide
CID 123567234
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(thiadiazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598445
3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 87929831
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
N-[[3-[(6-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]methyl]-3-chloro-4-methoxybenzamide
CID 143722658
3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 88560507
3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 123342305
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973077
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide
CID 123181800

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 88558464) is 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C(F)(F)F)CC3)c1)c1ccc(-c2csnn2)cc1.
What is the InChIKey of 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is YGQRUESYPFQRNI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21F3N6O3S2/c27-26(28,29)24(38)31-18-8-9-19-21(11-18)40-25(32-19)33-23(37)17-3-1-2-14(10-17)12-30-22(36)16-6-4-15(5-7-16)20-13-39-35-34-20/h1-7,10,13,18H,8-9,11-12H2,(H,30,36)(H,31,38)(H,32,33,37)/t18-/m0/s1.
What are the key properties of 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 586.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 88558464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).