N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C22H21N7O3S2 — CID 16601186

IUPACN-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NNC(=O)CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H21N7O3S2/c1-29-11-10-23-22(29)33-13-19(31)25-15-8-6-14(7-9-15)20(32)28-27-18(30)12-24-21-26-16-4-2-3-5-17(16)34-21/h2-11H,12-13H2,1H3,(H,24,26)(H,25,31)(H,27,30)(H,28,32)
InChIKeyHNHPKKQHQHEEHS-UHFFFAOYSA-N
MW495.59 g/mol
LogP2.63
Rot. Bonds8

About N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 16601186) has the molecular formula C22H21N7O3S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID16601186
Molecular FormulaC22H21N7O3S2
Molecular Weight495.59 g/mol
Exact Mass495.11
IUPAC NameN-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NNC(=O)CNc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H21N7O3S2/c1-29-11-10-23-22(29)33-13-19(31)25-15-8-6-14(7-9-15)20(32)28-27-18(30)12-24-21-26-16-4-2-3-5-17(16)34-21/h2-11H,12-13H2,1H3,(H,24,26)(H,25,31)(H,27,30)(H,28,32)
InChIKeyHNHPKKQHQHEEHS-UHFFFAOYSA-N
XLogP2.63
TPSA130.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25351372
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
CID 18280901
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24617939
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 16601186) is N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NNC(=O)CNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is HNHPKKQHQHEEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S2/c1-29-11-10-23-22(29)33-13-19(31)25-15-8-6-14(7-9-15)20(32)28-27-18(30)12-24-21-26-16-4-2-3-5-17(16)34-21/h2-11H,12-13H2,1H3,(H,24,26)(H,25,31)(H,27,30)(H,28,32).
What are the key properties of N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 495.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16601186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).