N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide

C23H19ClN4OS — CID 122185882

IUPACN-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2ccc3nc(NCC4CC4)sc3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C23H19ClN4OS/c24-21-19(27-22(29)15-4-2-1-3-5-15)10-17(13-25-21)16-8-9-18-20(11-16)30-23(28-18)26-12-14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,26,28)(H,27,29)
InChIKeyWTIQLXISMIJHAK-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.09
Rot. Bonds6

About N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide

N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide (PubChem CID 122185882) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide
PubChem CID122185882
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC NameN-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cc(-c2ccc3nc(NCC4CC4)sc3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C23H19ClN4OS/c24-21-19(27-22(29)15-4-2-1-3-5-15)10-17(13-25-21)16-8-9-18-20(11-16)30-23(28-18)26-12-14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,26,28)(H,27,29)
InChIKeyWTIQLXISMIJHAK-UHFFFAOYSA-N
XLogP6.09
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate
CID 134203913
N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide
CID 87267492
N-[6-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623339
[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
CID 87557292
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]propanamide
CID 134203947
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
2-[[6-(cyclopropylmethoxy)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127480
6-chloro-N-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 21241580
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide (CID 122185882) is N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide is O=C(Nc1cc(-c2ccc3nc(NCC4CC4)sc3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide?
The InChIKey is WTIQLXISMIJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c24-21-19(27-22(29)15-4-2-1-3-5-15)10-17(13-25-21)16-8-9-18-20(11-16)30-23(28-18)26-12-14-6-7-14/h1-5,8-11,13-14H,6-7,12H2,(H,26,28)(H,27,29).
What are the key properties of N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide?
N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide has a molecular weight of 434.95 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(cyclopropylmethylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 122185882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).