N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C29H28ClN7O2S — CID 88567173

IUPACN-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)cc1Cl)CC2
InChIInChI=1S/C29H28ClN7O2S/c1-15(38)32-29-35-22-8-7-20-25(18-3-2-10-31-14-18)36-37(26(20)27(22)40-29)24-9-6-19(13-21(24)30)33-28(39)34-23-12-16-4-5-17(23)11-16/h2-3,6,9-10,13-14,16-17,23H,4-5,7-8,11-12H2,1H3,(H,32,35,38)(H2,33,34,39)/t16-,17+,23+/m0/s1
InChIKeyKOMSUCZOLVGPJZ-YGKZAACZSA-N
MW574.11 g/mol
LogP6.08
Rot. Bonds5

About N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 88567173) has the molecular formula C29H28ClN7O2S and a molecular weight of 574.11 g/mol. Its IUPAC name is N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID88567173
Molecular FormulaC29H28ClN7O2S
Molecular Weight574.11 g/mol
Exact Mass573.17
IUPAC NameN-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)cc1Cl)CC2
InChIInChI=1S/C29H28ClN7O2S/c1-15(38)32-29-35-22-8-7-20-25(18-3-2-10-31-14-18)36-37(26(20)27(22)40-29)24-9-6-19(13-21(24)30)33-28(39)34-23-12-16-4-5-17(23)11-16/h2-3,6,9-10,13-14,16-17,23H,4-5,7-8,11-12H2,1H3,(H,32,35,38)(H2,33,34,39)/t16-,17+,23+/m0/s1
InChIKeyKOMSUCZOLVGPJZ-YGKZAACZSA-N
XLogP6.08
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 88567173) is N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(NC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)cc1Cl)CC2.
What is the InChIKey of N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is KOMSUCZOLVGPJZ-YGKZAACZSA-N. The full InChI is InChI=1S/C29H28ClN7O2S/c1-15(38)32-29-35-22-8-7-20-25(18-3-2-10-31-14-18)36-37(26(20)27(22)40-29)24-9-6-19(13-21(24)30)33-28(39)34-23-12-16-4-5-17(23)11-16/h2-3,6,9-10,13-14,16-17,23H,4-5,7-8,11-12H2,1H3,(H,32,35,38)(H2,33,34,39)/t16-,17+,23+/m0/s1.
What are the key properties of N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 574.11 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-2-chlorophenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 88567173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).