N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene

C19H22N6OS — CID 176678183

IUPACN-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
SMILESNCCNC(=O)C1=CN(c2ncnc3[nH]ccc23)CCS1.c1ccccc1
InChIInChI=1S/C13H16N6OS.C6H6/c14-2-4-16-13(20)10-7-19(5-6-21-10)12-9-1-3-15-11(9)17-8-18-12;1-2-4-6-5-3-1/h1,3,7-8H,2,4-6,14H2,(H,16,20)(H,15,17,18);1-6H
InChIKeyDPKVYGYZMDGMOW-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.11
Rot. Bonds4

About N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene

N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene (PubChem CID 176678183) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
PubChem CID176678183
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC NameN-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
SMILESNCCNC(=O)C1=CN(c2ncnc3[nH]ccc23)CCS1.c1ccccc1
InChIInChI=1S/C13H16N6OS.C6H6/c14-2-4-16-13(20)10-7-19(5-6-21-10)12-9-1-3-15-11(9)17-8-18-12;1-2-4-6-5-3-1/h1,3,7-8H,2,4-6,14H2,(H,16,20)(H,15,17,18);1-6H
InChIKeyDPKVYGYZMDGMOW-UHFFFAOYSA-N
XLogP2.11
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678339
N-(2,3-dihydro-1H-inden-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678475
N-(pyrrolidin-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678146
N-(3-aminocyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 176678266
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
1-(4-pyrrolo[2,3-d]pyrimidin-7-id-4-yl-2,3-dihydro-1,4-thiazin-6-yl)ethanone
CID 176678522
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 24965008
N-(2-aminoethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803135
N-methyl-4-(8-methyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;molecular hydrogen
CID 170739523
[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 68664236
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene?
The IUPAC name of N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene (CID 176678183) is N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene.
What is the SMILES notation for N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene?
The canonical SMILES for N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene is NCCNC(=O)C1=CN(c2ncnc3[nH]ccc23)CCS1.c1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene?
The InChIKey is DPKVYGYZMDGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS.C6H6/c14-2-4-16-13(20)10-7-19(5-6-21-10)12-9-1-3-15-11(9)17-8-18-12;1-2-4-6-5-3-1/h1,3,7-8H,2,4-6,14H2,(H,16,20)(H,15,17,18);1-6H.
What are the key properties of N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene?
N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene has a molecular weight of 382.49 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene is sourced from PubChem (CID 176678183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).