6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C24H25N5O3S2 — CID 90014401

IUPAC6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(CO)CC1
InChIInChI=1S/C24H25N5O3S2/c30-11-13-5-7-29(8-6-13)23(31)14-1-3-16-18(9-14)33-22-20(16)21(25-12-26-22)27-15-2-4-17-19(10-15)34-24(32)28-17/h2,4,10,12-14,30H,1,3,5-9,11H2,(H,28,32)(H,25,26,27)
InChIKeyURZUCAWRENUEMQ-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.67
Rot. Bonds4

About 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014401) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014401
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(CO)CC1
InChIInChI=1S/C24H25N5O3S2/c30-11-13-5-7-29(8-6-13)23(31)14-1-3-16-18(9-14)33-22-20(16)21(25-12-26-22)27-15-2-4-17-19(10-15)34-24(32)28-17/h2,4,10,12-14,30H,1,3,5-9,11H2,(H,28,32)(H,25,26,27)
InChIKeyURZUCAWRENUEMQ-UHFFFAOYSA-N
XLogP3.67
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014401) is 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(CO)CC1.
What is the InChIKey of 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is URZUCAWRENUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c30-11-13-5-7-29(8-6-13)23(31)14-1-3-16-18(9-14)33-22-20(16)21(25-12-26-22)27-15-2-4-17-19(10-15)34-24(32)28-17/h2,4,10,12-14,30H,1,3,5-9,11H2,(H,28,32)(H,25,26,27).
What are the key properties of 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 495.63 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[4-(hydroxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).