dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium

C23H24N5OS+ — CID 78225917

IUPACdimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIInChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/p+1/t18-,19+/m1/s1
InChIKeyWIUYFJQWJMBTCE-MOPGFXCFSA-O
MW418.55 g/mol
LogP3.07
Rot. Bonds6

About dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium

dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium (PubChem CID 78225917) has the molecular formula C23H24N5OS+ and a molecular weight of 418.55 g/mol. Its IUPAC name is dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium
PubChem CID78225917
Molecular FormulaC23H24N5OS+
Molecular Weight418.55 g/mol
Exact Mass418.17
IUPAC Namedimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1
InChIInChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/p+1/t18-,19+/m1/s1
InChIKeyWIUYFJQWJMBTCE-MOPGFXCFSA-O
XLogP3.07
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium?
The IUPAC name of dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium (CID 78225917) is dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium is C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)cc1.
What is the InChIKey of dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium?
The InChIKey is WIUYFJQWJMBTCE-MOPGFXCFSA-O. The full InChI is InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/p+1/t18-,19+/m1/s1.
What are the key properties of dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium?
dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium has a molecular weight of 418.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[(1S,2S)-2-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]carbamoyl]cyclopropyl]phenyl]methyl]azanium is sourced from PubChem (CID 78225917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).