4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H29N5O3S2 — CID 26347477

IUPAC4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCCCC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H29N5O3S2/c1-14-16-18(22-11-15-5-10-30(27,28)12-15)23-13-24-20(16)29-17(14)19(26)21-6-9-25-7-3-2-4-8-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1
InChIKeyIIMXYRVNWHJDKU-HNNXBMFYSA-N
MW451.62 g/mol
LogP2.06
Rot. Bonds7

About 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26347477) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID26347477
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCCCC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12
InChIInChI=1S/C20H29N5O3S2/c1-14-16-18(22-11-15-5-10-30(27,28)12-15)23-13-24-20(16)29-17(14)19(26)21-6-9-25-7-3-2-4-8-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1
InChIKeyIIMXYRVNWHJDKU-HNNXBMFYSA-N
XLogP2.06
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760091
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45168907
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42340981
N-(cyclopropylmethyl)-4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26345580
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446
[5-methyl-4-(2-morpholin-4-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 28953252
N-cyclopropyl-5-methyl-4-(3-morpholin-4-ylpropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 29088094
5-methyl-N-(3-methylbutyl)-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45225857
N-cycloheptyl-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42189852

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 26347477) is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCN2CCCCC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12.
What is the InChIKey of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IIMXYRVNWHJDKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-14-16-18(22-11-15-5-10-30(27,28)12-15)23-13-24-20(16)29-17(14)19(26)21-6-9-25-7-3-2-4-8-25/h13,15H,2-12H2,1H3,(H,21,26)(H,22,23,24)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26347477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).