[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C24H31N7O2S2 — CID 154653602

IUPAC[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H](N(C)C)[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C24H31N7O2S2/c1-30(2)19-12-31(13-20(19)32)22(33)14-4-7-18-21(8-14)35-24(29-18)28-16-6-5-15(9-16)27-23-25-10-17(34-3)11-26-23/h4,7-8,10-11,15-16,19-20,32H,5-6,9,12-13H2,1-3H3,(H,28,29)(H,25,26,27)/t15-,16-,19+,20-/m0/s1
InChIKeyCDLXNLMAQDPVGP-FEHORTKBSA-N
MW513.69 g/mol
LogP3.00
Rot. Bonds7

About [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653602) has the molecular formula C24H31N7O2S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653602
Molecular FormulaC24H31N7O2S2
Molecular Weight513.69 g/mol
Exact Mass513.20
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H](N(C)C)[C@@H](O)C5)cc4s3)C2)nc1
InChIInChI=1S/C24H31N7O2S2/c1-30(2)19-12-31(13-20(19)32)22(33)14-4-7-18-21(8-14)35-24(29-18)28-16-6-5-15(9-16)27-23-25-10-17(34-3)11-26-23/h4,7-8,10-11,15-16,19-20,32H,5-6,9,12-13H2,1-3H3,(H,28,29)(H,25,26,27)/t15-,16-,19+,20-/m0/s1
InChIKeyCDLXNLMAQDPVGP-FEHORTKBSA-N
XLogP3.00
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653602) is [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5C[C@@H](N(C)C)[C@@H](O)C5)cc4s3)C2)nc1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is CDLXNLMAQDPVGP-FEHORTKBSA-N. The full InChI is InChI=1S/C24H31N7O2S2/c1-30(2)19-12-31(13-20(19)32)22(33)14-4-7-18-21(8-14)35-24(29-18)28-16-6-5-15(9-16)27-23-25-10-17(34-3)11-26-23/h4,7-8,10-11,15-16,19-20,32H,5-6,9,12-13H2,1-3H3,(H,28,29)(H,25,26,27)/t15-,16-,19+,20-/m0/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
[(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 513.69 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).