[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H29N7O2S2 — CID 154653848

IUPAC[3-(hydroxymethyl)piperazin-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)N5CCNC(CO)C5)cc4s3)C2)nc1
InChIInChI=1S/C23H29N7O2S2/c1-33-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)34-23)21(32)30-7-6-24-17(12-30)13-31/h2,5,8,10-11,15-17,24,31H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17?/m0/s1
InChIKeyFNQYEOPSEIHMPR-PYNWJHIZSA-N
MW499.67 g/mol
LogP2.66
Rot. Bonds7

About [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653848) has the molecular formula C23H29N7O2S2 and a molecular weight of 499.67 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653848
Molecular FormulaC23H29N7O2S2
Molecular Weight499.67 g/mol
Exact Mass499.18
IUPAC Name[3-(hydroxymethyl)piperazin-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)N5CCNC(CO)C5)cc4s3)C2)nc1
InChIInChI=1S/C23H29N7O2S2/c1-33-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)34-23)21(32)30-7-6-24-17(12-30)13-31/h2,5,8,10-11,15-17,24,31H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17?/m0/s1
InChIKeyFNQYEOPSEIHMPR-PYNWJHIZSA-N
XLogP2.66
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653848) is [3-(hydroxymethyl)piperazin-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 [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)piperazin-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)N5CCNC(CO)C5)cc4s3)C2)nc1.
What is the InChIKey of [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is FNQYEOPSEIHMPR-PYNWJHIZSA-N. The full InChI is InChI=1S/C23H29N7O2S2/c1-33-18-10-25-22(26-11-18)27-15-3-4-16(9-15)28-23-29-19-5-2-14(8-20(19)34-23)21(32)30-7-6-24-17(12-30)13-31/h2,5,8,10-11,15-17,24,31H,3-4,6-7,9,12-13H2,1H3,(H,28,29)(H,25,26,27)/t15-,16-,17?/m0/s1.
What are the key properties of [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
[3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 499.67 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperazin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).