(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide

C22H23ClN4O3S2 — CID 2561086

IUPAC(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H23ClN4O3S2/c1-12(19(28)25-17-8-7-13(23)10-24-17)31-22-26-20-18(15-5-2-6-16(15)32-20)21(29)27(22)11-14-4-3-9-30-14/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,24,25,28)/t12-,14+/m1/s1
InChIKeyKHOMQCNHVKFHBF-OCCSQVGLSA-N
MW491.04 g/mol
LogP4.29
Rot. Bonds6

About (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide

(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide (PubChem CID 2561086) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
PubChem CID2561086
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H23ClN4O3S2/c1-12(19(28)25-17-8-7-13(23)10-24-17)31-22-26-20-18(15-5-2-6-16(15)32-20)21(29)27(22)11-14-4-3-9-30-14/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,24,25,28)/t12-,14+/m1/s1
InChIKeyKHOMQCNHVKFHBF-OCCSQVGLSA-N
XLogP4.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[[(2S)-oxolan-2-yl]methyl]-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 25439661
N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 16542081
(2R)-N,N-dimethyl-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 8600949
methyl 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 42975123
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
N-(4-chlorophenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783015
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
(2R)-2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanenitrile
CID 2561029
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41071474
propan-2-yl 2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 7836851
N-(4-methylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 112783001
2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975122

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide (CID 2561086) is (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide is C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide?
The InChIKey is KHOMQCNHVKFHBF-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-12(19(28)25-17-8-7-13(23)10-24-17)31-22-26-20-18(15-5-2-6-16(15)32-20)21(29)27(22)11-14-4-3-9-30-14/h7-8,10,12,14H,2-6,9,11H2,1H3,(H,24,25,28)/t12-,14+/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide?
(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide has a molecular weight of 491.04 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide is sourced from PubChem (CID 2561086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).