2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide

C19H21ClN6O2S — CID 170722719

IUPAC2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(N[C@@H]3C[C@@H](Nc4ncc(Cl)cn4)C[C@H]3O)sc2c1
InChIInChI=1S/C19H21ClN6O2S/c1-26(2)17(28)10-3-4-13-16(5-10)29-19(24-13)25-14-6-12(7-15(14)27)23-18-21-8-11(20)9-22-18/h3-5,8-9,12,14-15,27H,6-7H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,14-,15-/m1/s1
InChIKeyFEVDIKZOVPLMPO-BPLDGKMQSA-N
MW432.94 g/mol
LogP2.86
Rot. Bonds5

About 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide

2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide (PubChem CID 170722719) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
PubChem CID170722719
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Name2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(N[C@@H]3C[C@@H](Nc4ncc(Cl)cn4)C[C@H]3O)sc2c1
InChIInChI=1S/C19H21ClN6O2S/c1-26(2)17(28)10-3-4-13-16(5-10)29-19(24-13)25-14-6-12(7-15(14)27)23-18-21-8-11(20)9-22-18/h3-5,8-9,12,14-15,27H,6-7H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,14-,15-/m1/s1
InChIKeyFEVDIKZOVPLMPO-BPLDGKMQSA-N
XLogP2.86
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
N,N-dimethyl-2-[3-[(5-methylsulfanylpyrimidin-2-yl)amino]propylamino]-1,3-benzothiazole-6-carboxamide
CID 154653938
2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 151022798
3-[4-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
CID 89325768
N-(1,1-dioxothian-4-yl)-2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653801
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653688
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653537
(1R,3S,4R)-3-amino-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentan-1-ol
CID 122438770
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
3-(6-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylbenzamide
CID 39826228

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide (CID 170722719) is 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide is CN(C)C(=O)c1ccc2nc(N[C@@H]3C[C@@H](Nc4ncc(Cl)cn4)C[C@H]3O)sc2c1.
What is the InChIKey of 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is FEVDIKZOVPLMPO-BPLDGKMQSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-26(2)17(28)10-3-4-13-16(5-10)29-19(24-13)25-14-6-12(7-15(14)27)23-18-21-8-11(20)9-22-18/h3-5,8-9,12,14-15,27H,6-7H2,1-2H3,(H,24,25)(H,21,22,23)/t12-,14-,15-/m1/s1.
What are the key properties of 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide?
2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 432.94 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4R)-4-[(5-chloropyrimidin-2-yl)amino]-2-hydroxycyclopentyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 170722719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).