4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C23H24ClN7O2S — CID 118385687

IUPAC4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5cccnc5)s4)ccc3Cl)CC2)CC1
InChIInChI=1S/C23H24ClN7O2S/c1-30-9-11-31(12-10-30)23(6-7-23)21(33)26-18-13-15(4-5-17(18)24)19(32)27-22-29-28-20(34-22)16-3-2-8-25-14-16/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,26,33)(H,27,29,32)
InChIKeyRYEXIXLYJNKDFW-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 118385687) has the molecular formula C23H24ClN7O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID118385687
Molecular FormulaC23H24ClN7O2S
Molecular Weight498.01 g/mol
Exact Mass497.14
IUPAC Name4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5cccnc5)s4)ccc3Cl)CC2)CC1
InChIInChI=1S/C23H24ClN7O2S/c1-30-9-11-31(12-10-30)23(6-7-23)21(33)26-18-13-15(4-5-17(18)24)19(32)27-22-29-28-20(34-22)16-3-2-8-25-14-16/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,26,33)(H,27,29,32)
InChIKeyRYEXIXLYJNKDFW-UHFFFAOYSA-N
XLogP3.22
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 158119311
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
CID 90463063
3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 129021621
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1080950
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-(4-bromophenyl)-4-chloro-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]benzamide
CID 122480296
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
N-[2-chloro-5-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 60576136
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 118385687) is 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5cccnc5)s4)ccc3Cl)CC2)CC1.
What is the InChIKey of 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is RYEXIXLYJNKDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2S/c1-30-9-11-31(12-10-30)23(6-7-23)21(33)26-18-13-15(4-5-17(18)24)19(32)27-22-29-28-20(34-22)16-3-2-8-25-14-16/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,26,33)(H,27,29,32).
What are the key properties of 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 498.01 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 118385687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).